(2S)-2-amino-3-(benzylsulfanyl)propanoic acid

• ChemBase ID: 4102
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: N[C@H](CSCc1ccccc1)C(=O)O
• Canonical SMILES: N[C@@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m1/s1
• InChIKey: GHBAYRBVXCRIHT-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(benzylsulfanyl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(benzylsulfanyl)propanoic acid
• Synonyms: Benzylcysteine

Database IDs

• PubChem SID: 46508797; 160967535
• PubChem CID: 193613; 76454

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4173224
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7841049
• LogD (pH = 7.4): -0.7911801
• Log P: -0.7841061
• Molar Refractivity: 57.5364 cm^3
• Polarizability: 22.791697 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.84
• LOG S: -2.3
• Solubility (Water): 1.07e+00 g/l

DETAILS

DrugBank - DB04531

Drug information: experimental