Cas no 6955-13-1 (2-acetamido-3-(4-methylphenyl)propanoic Acid)

2-acetamido-3-(4-methylphenyl)propanoic Acid structure
6955-13-1 structure
Product Name:2-acetamido-3-(4-methylphenyl)propanoic Acid
CAS No:6955-13-1
MF:C12H15NO3
MW:221.252403497696
CID:973877
PubChem ID:4528620
Update Time:2025-04-23

2-acetamido-3-(4-methylphenyl)propanoic Acid Chemical and Physical Properties

Names and Identifiers

    • 2-acetamido-3-(4-methylphenyl)propanoic Acid
    • (2S)-2-acetamido-3-(4-methylphenyl)propanoic acid
    • AC1NC5SJ
    • AGN-PC-00N7BK
    • N-acetyl-4-methyl-phenylalanine
    • NSC20160
    • Oprea1_424215
    • F2147-6579
    • SCHEMBL11122115
    • CS-0344252
    • 6955-13-1
    • NSC-20160
    • EN300-1217941
    • starbld0011703
    • AKOS005350557
    • N-Acetyl-4-methylphenylalanine
    • DTXSID60403972
    • 2-Acetamido-3-(p-tolyl)propanoic acid
    • Inchi: 1S/C12H15NO3/c1-8-3-5-10(6-4-8)7-11(12(15)16)13-9(2)14/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)
    • InChI Key: DTXURQXKJWPBIA-UHFFFAOYSA-N
    • SMILES: OC(C(CC1C=CC(C)=CC=1)NC(C)=O)=O

Computed Properties

  • Exact Mass: 221.10525
  • Monoisotopic Mass: 221.10519334g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 4
  • Complexity: 257
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1
  • Topological Polar Surface Area: 66.4?2

Experimental Properties

  • PSA: 66.4
  • LogP: 1.51770

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Additional information on 2-acetamido-3-(4-methylphenyl)propanoic Acid

2-Acetamido-3-(4-methylphenyl)propanoic Acid (CAS No. 6955-13-1): A Comprehensive Overview

2-Acetamido-3-(4-methylphenyl)propanoic Acid (CAS No. 6955-13-1) is a specialized organic compound that has garnered significant attention in the fields of medicinal chemistry and pharmaceutical research. This compound, also known as N-Acetyl-4-methylphenylalanine, belongs to the class of arylpropanoic acid derivatives, which are widely studied for their potential biological activities and applications in drug development.

The molecular structure of 2-Acetamido-3-(4-methylphenyl)propanoic Acid features a phenyl ring substituted with a methyl group at the para position, an acetamido moiety, and a propanoic acid chain. This unique combination of functional groups contributes to its distinct chemical properties and potential interactions with biological targets. Researchers have shown growing interest in this compound due to its structural similarity to non-steroidal anti-inflammatory drug (NSAID) precursors and its potential role in peptide synthesis.

In recent years, 2-Acetamido-3-(4-methylphenyl)propanoic Acid has been investigated for its possible applications in drug discovery and medicinal chemistry. The compound's structural features make it a valuable building block for the development of novel pharmaceutical agents, particularly in the design of targeted therapies and enzyme inhibitors. Its chiral center also makes it interesting for studies in stereoselective synthesis and asymmetric catalysis.

The synthesis of 2-Acetamido-3-(4-methylphenyl)propanoic Acid typically involves multi-step organic reactions, including aromatic substitution, acylation, and carboxylation processes. Modern synthetic approaches often employ green chemistry principles to improve yield and reduce environmental impact, reflecting the growing emphasis on sustainable pharmaceutical manufacturing in the chemical industry.

From a physicochemical perspective, 2-Acetamido-3-(4-methylphenyl)propanoic Acid exhibits properties typical of aromatic amino acid derivatives. It is generally a white to off-white crystalline powder at room temperature, with moderate solubility in polar organic solvents and limited solubility in water. These characteristics are important considerations for its handling, storage, and potential formulation development.

The compound's structure-activity relationship has been a subject of research, particularly in relation to its potential biological activity. While not itself a drug, its structural framework is similar to compounds that interact with various biological targets, including enzymes and receptors involved in inflammatory pathways. This has led to its use as a chemical intermediate in the development of more complex molecules with potential therapeutic applications.

In the context of current research trends, 2-Acetamido-3-(4-methylphenyl)propanoic Acid has been explored in relation to personalized medicine approaches and structure-based drug design. The increasing availability of computational chemistry tools has enabled more efficient exploration of its molecular properties and potential interactions, aligning with the pharmaceutical industry's shift toward computer-aided drug discovery methodologies.

Quality control and analytical characterization of 2-Acetamido-3-(4-methylphenyl)propanoic Acid typically involve techniques such as high-performance liquid chromatography (HPLC), nuclear magnetic resonance (NMR) spectroscopy, and mass spectrometry. These methods ensure the compound meets the stringent purity requirements necessary for research and potential pharmaceutical applications, addressing the growing demand for high-purity chemical intermediates in drug development.

The market for specialized chemical intermediates like 2-Acetamido-3-(4-methylphenyl)propanoic Acid has seen steady growth, driven by increasing R&D investment in the pharmaceutical sector and the expansion of contract research organizations. This compound is typically supplied by fine chemical manufacturers that specialize in custom synthesis and research chemicals, catering to the needs of academic institutions and pharmaceutical companies engaged in drug discovery programs.

From a regulatory standpoint, 2-Acetamido-3-(4-methylphenyl)propanoic Acid is generally classified as a research chemical rather than an active pharmaceutical ingredient. However, researchers working with this compound must still adhere to standard laboratory safety protocols and chemical handling procedures, particularly when exploring its potential biological activities or derivatives.

Future research directions for 2-Acetamido-3-(4-methylphenyl)propanoic Acid may include further exploration of its structure-activity relationships, development of more efficient synthetic routes, and investigation of its potential as a scaffold for novel therapeutic agents. The compound's versatility and the pharmaceutical industry's ongoing need for diverse chemical building blocks suggest it will remain relevant in medicinal chemistry research for the foreseeable future.

In conclusion, 2-Acetamido-3-(4-methylphenyl)propanoic Acid (CAS No. 6955-13-1) represents an important chemical intermediate with significant potential in pharmaceutical research and development. Its unique structural features and synthetic accessibility make it a valuable tool for medicinal chemists exploring new therapeutic approaches, particularly in areas requiring aromatic amino acid derivatives. As drug discovery methodologies continue to evolve, compounds like this will play an increasingly important role in the development of next-generation pharmaceutical agents.

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