Cas no 189082-77-7 (3-(benzylsulfinyl)-L-alanine)

3-(benzylsulfinyl)-L-alanine structure
3-(benzylsulfinyl)-L-alanine structure
Product Name:3-(benzylsulfinyl)-L-alanine
CAS No:189082-77-7
MF:C10H13NO3S
MW:227.280121564865
CID:1382581
PubChem ID:12991581
Update Time:2025-04-20

3-(benzylsulfinyl)-L-alanine Chemical and Physical Properties

Names and Identifiers

    • 3-(benzylsulfinyl)-L-alanine
    • (2R)-2-Amino-3-(benzylsulfinyl)propanoic acid
    • 3-(Benzylsulfinyl)-L-alanin
    • L-alanine, 3-[(phenylmethyl)sulfinyl]-
    • LogP
    • L-ALANINE, 3-[(R)-(PHENYLMETHYL)SULFINYL]-
    • 189082-77-7
    • (2R)-2-amino-3-[(R)-benzylsulfinyl]propanoic acid
    • DB-326540
    • Inchi: 1S/C10H13NO3S/c11-9(10(12)13)7-15(14)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-,15+/m0/s1
    • InChI Key: OBQBHBOGTLPNJM-BJOHPYRUSA-N
    • SMILES: [S@@](CC1C=CC=CC=1)(C[C@@H](C(=O)O)N)=O

Computed Properties

  • Exact Mass: 227.06169
  • Monoisotopic Mass: 227.06161445g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 5
  • Complexity: 239
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 2
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -2.7
  • Topological Polar Surface Area: 99.6?2

Experimental Properties

  • PSA: 80.39
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