Cas no 40469-87-2 (3-Amino-4-methylhexanoic acid)

3-Amino-4-methylhexanoic acid is a chiral β-amino acid derivative characterized by its branched alkyl chain and functional amino group. This compound serves as a versatile building block in organic synthesis, particularly for the preparation of peptidomimetics and bioactive molecules. Its structural features, including the stereocenter at the 4-position, enable precise control over stereochemistry in synthetic applications. The methyl substituent enhances lipophilicity, making it useful in modifying peptide properties for improved bioavailability. The amino and carboxyl groups provide reactive handles for further derivatization, facilitating incorporation into complex architectures. This compound is of interest in medicinal chemistry for the development of enzyme inhibitors and other pharmacologically active agents.
3-Amino-4-methylhexanoic acid structure
3-Amino-4-methylhexanoic acid structure
Product Name:3-Amino-4-methylhexanoic acid
CAS No:40469-87-2
MF:C7H15NO2
MW:145.199502229691
MDL:MFCD03305808
CID:335248
PubChem ID:2764414
Update Time:2025-05-28

3-Amino-4-methylhexanoic acid Chemical and Physical Properties

Names and Identifiers

    • Hexanoic acid, 3-amino-4-methyl-, (3S,4S)-
    • 3-Amino-4-methylhexanoic acid
    • Hexanoic acid,3-amino-4-methyl
    • Hexanoic acid, 3-amino-4-methyl-, (3R,4S)-
    • 8T-0052
    • 3-AMINO-4-METHYLHEXANOICACID
    • CS-0295536
    • AKOS005071407
    • SCHEMBL4993194
    • J-511621
    • 132745-52-9
    • D-beta-homoisoleucine
    • MFCD03305808
    • FT-0680676
    • DTXSID70377438
    • 40469-87-2
    • EN300-673431
    • MDL: MFCD03305808
    • Inchi: 1S/C7H15NO2/c1-3-5(2)6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)
    • InChI Key: JHEDYGILOIBOTL-UHFFFAOYSA-N
    • SMILES: OC(CC(C(C)CC)N)=O

Computed Properties

  • Exact Mass: 145.11000
  • Monoisotopic Mass: 145.110278721g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 4
  • Complexity: 114
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -1.7
  • Topological Polar Surface Area: 63.3?2

Experimental Properties

  • Melting Point: 190-192°C
  • PSA: 63.32000
  • LogP: 1.53480

3-Amino-4-methylhexanoic acid Security Information

  • HazardClass:IRRITANT

3-Amino-4-methylhexanoic acid Customs Data

  • HS CODE:2922499990
  • Customs Data:

    China Customs Code:

    2922499990

    Overview:

    2922499990 Other amino acids and their esters and their salts(Except those containing more than one oxygen-containing group). VAT:17.0% Tax refund rate:9.0% Regulatory conditions:AB(Customs clearance form for Inbound Goods,Customs clearance form for outbound goods) MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to, The color of ethanolamine and its salt should be reported, The package of ethanolamine and its salt shall be declared

    Regulatory conditions:

    A.Customs clearance form for Inbound Goods
    B.Customs clearance form for outbound goods

    Inspection and quarantine category:

    P.Imported animals and plants\Quarantine of animal and plant products
    Q.Outbound animals and plants\Quarantine of animal and plant products
    R.Sanitary supervision and inspection of imported food
    S.Sanitary supervision and inspection of exported food
    M.Import commodity inspection
    N.Export commodity inspection

    Summary:

    HS:2922499990 other amino-acids, other than those containing more than one kind of oxygen function, and their esters; salts thereof VAT:17.0% Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) MFN tariff:6.5% General tariff:30.0%

3-Amino-4-methylhexanoic acid Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
SHANG HAI XIAN DING Biotechnology Co., Ltd.
045693-1g
3-Amino-4-methylhexanoic acid
40469-87-2 >95%
1g
1706CNY 2021-05-07
SHANG HAI XIAN DING Biotechnology Co., Ltd.
045693-500mg
3-Amino-4-methylhexanoic acid
40469-87-2 >95%
500mg
1105CNY 2021-05-07
SHANG HAI XIAN DING Biotechnology Co., Ltd.
045693-5g
3-Amino-4-methylhexanoic acid
40469-87-2 >95%
5g
8517CNY 2021-05-07
TRC
A898633-50mg
3-Amino-4-methylhexanoic acid
40469-87-2
50mg
$ 50.00 2022-06-07
TRC
A898633-100mg
3-Amino-4-methylhexanoic acid
40469-87-2
100mg
$ 70.00 2022-06-07
TRC
A898633-500mg
3-Amino-4-methylhexanoic acid
40469-87-2
500mg
$ 295.00 2022-06-07
abcr
AB156709-1 g
3-Amino-4-methylhexanoic acid; .
40469-87-2
1g
€173.80 2023-05-08
abcr
AB156709-5 g
3-Amino-4-methylhexanoic acid; .
40469-87-2
5g
€439.20 2023-05-08
abcr
AB156709-10 g
3-Amino-4-methylhexanoic acid; .
40469-87-2
10g
€703.30 2023-05-08
SHANG HAI XIAN DING Biotechnology Co., Ltd.
045693-1g
3-Amino-4-methylhexanoic acid
40469-87-2 >95%
1g
1706.0CNY 2021-07-13

Additional information on 3-Amino-4-methylhexanoic acid

Hexanoic acid, 3-amino-4-methyl-, (3S,4S)-: A Comprehensive Overview in Modern Chemical Research

Hexanoic acid, 3-amino-4-methyl-, (3S,4S)-, with the CAS number 40469-87-2, is a compound of significant interest in the field of chemical biology and pharmaceutical research. This molecule, characterized by its unique stereochemistry and functional groups, has garnered attention for its potential applications in drug development and synthetic chemistry. The presence of both an amino group and a carboxylic acid moiety, along with the specific (3S,4S) configuration, makes it a versatile intermediate in the synthesis of more complex molecules.

The compound's structure is derived from hexanoic acid, which is a six-carbon saturated fatty acid. The introduction of an amino group at the 3-position and a methyl group at the 4-position introduces additional reactivity and functionality. This modification not only alters the physical properties of the molecule but also opens up possibilities for its use in various chemical reactions, including condensation reactions, nucleophilic substitutions, and enzymatic transformations.

In recent years, there has been growing interest in chiral compounds due to their role in biological systems and pharmaceuticals. The stereochemistry of Hexanoic acid, 3-amino-4-methyl-, (3S,4S)- is particularly noteworthy because enantiomers can exhibit different biological activities. This has led to extensive research into methods for the efficient synthesis and resolution of such chiral compounds. Advanced techniques such as asymmetric synthesis and chiral auxiliary methods have been employed to achieve high enantiomeric purity.

The compound's potential applications extend to the field of drug discovery. The combination of an amino group and a carboxylic acid group allows for easy derivatization into amides, esters, and other pharmacologically relevant structures. For instance, amides derived from this compound have shown promise as intermediates in the synthesis of bioactive molecules targeting various therapeutic areas. Recent studies have highlighted its utility in the development of novel antibiotics and anti-inflammatory agents.

One particularly exciting area of research involves the use of Hexanoic acid, 3-amino-4-methyl-, (3S,4S)- as a building block for peptidomimetics. Peptidomimetics are designed to mimic the biological activity of natural peptides but with improved stability and pharmacokinetic properties. The unique structural features of this compound make it an excellent candidate for creating peptidomimetic cores that can interact with biological targets in a specific manner. This approach has been successful in developing treatments for diseases such as cancer and neurodegenerative disorders.

The synthesis of Hexanoic acid, 3-amino-4-methyl-, (3S,4S)- presents both challenges and opportunities. Traditional synthetic routes often require multiple steps and can be inefficient in terms of yield and scalability. However, recent advancements in synthetic methodology have provided more streamlined approaches. For example, biocatalytic methods using engineered enzymes have been explored as a means to achieve high enantiomeric purity with minimal environmental impact. These green chemistry approaches align with the growing emphasis on sustainable practices in chemical synthesis.

The analytical characterization of this compound is another critical aspect of its study. Techniques such as nuclear magnetic resonance (NMR) spectroscopy, mass spectrometry (MS), and X-ray crystallography are routinely employed to confirm its structure and purity. These analytical methods not only provide detailed information about the molecular structure but also help in understanding its reactivity and interactions with other molecules.

In conclusion, Hexanoic acid, 3-amino-4-methyl-, (3S,4S)- represents a fascinating molecule with significant potential in chemical biology and pharmaceutical research. Its unique structural features and stereochemistry make it a valuable intermediate for synthesizing complex bioactive molecules. As research continues to uncover new applications for this compound, it is likely to play an increasingly important role in the development of novel therapeutics.

Recommended suppliers
Nanjing jingzhu bio-technology Co., Ltd.
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Bulk
Nanjing jingzhu bio-technology Co., Ltd.
ASIACHEM I&E (JIANGSU) CO., LTD
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Bulk
ASIACHEM I&E (JIANGSU) CO., LTD
Zhejiang Brunova Technology Co., Ltd.
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Bulk
Zhejiang Brunova Technology Co., Ltd.
Changzhou Guanjia Chemical Co., Ltd
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Bulk
Changzhou Guanjia Chemical Co., Ltd
Jinan Hanyu Chemical Co.,Ltd.
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Bulk
Jinan Hanyu Chemical Co.,Ltd.