(2R)-2-[(3-aminophenyl)formamido]-3-(phenylsulfanyl)propanoic acid

• ChemBase ID: 176542
• Molecular Formular: C16H16N2O3S
• Molecular Mass: 316.37484
• Monoisotopic Mass: 316.08816338
• SMILES: c1(SC[C@H](NC(=O)c2cccc(c2)N)C(=O)O)ccccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)N[C@H](C(=O)O)CSc1ccccc1
• InChI: InChI=1S/C16H16N2O3S/c17-12-6-4-5-11(9-12)15(19)18-14(16(20)21)10-22-13-7-2-1-3-8-13/h1-9,14H,10,17H2,(H,18,19)(H,20,21)/t14-/m0/s1
• InChIKey: LQJBCLLRNLAOGW-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(3-aminophenyl)formamido]-3-(phenylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-[(3-aminophenyl)formamido]-3-(phenylsulfanyl)propanoic acid
• Synonyms: N-(3-Aminobenzoyl)-S-phenyl-L-cysteine; S-Phenyl-L-cysteine-N-(3-aminophenyl)amide

Database IDs

• CAS Number: 1331902-93-2
• PubChem SID: 164232452
• PubChem CID: 29986355

CALCULATED PROPERTIES

• Acid pKa: 3.975279
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.3103012
• LogD (pH = 7.4): -1.2114689
• Log P: 1.5910225
• Molar Refractivity: 87.6145 cm^3
• Polarizability: 32.9857 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true