(2R)-3-(benzylsulfanyl)-2-acetamidopropanoic acid

• ChemBase ID: 126104
• Molecular Formular: C12H15NO3S
• Molecular Mass: 253.3174
• Monoisotopic Mass: 253.07726435
• SMILES: CC(=O)N[C@@H](CSCc1ccccc1)C(=O)O
• Canonical SMILES: CC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1
• InChIKey: BJUXDERNWYKSIQ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-acetamidopropanoic acid
• IUPAC Traditional name: benzylmercapturic acid
• Synonyms: S-Benzyl-N-acetyl-L-cysteine; S-Benzylmercapturic acid; Benzylmercapturic acid

Database IDs

• CAS Number: 19542-77-9
• PubChem SID: 162220445
• PubChem CID: 107816
• Wikipedia Title: Benzylmercapturic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.98924
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.22342509
• LogD (pH = 7.4): -1.8688183
• Log P: 1.2963916
• Molar Refractivity: 66.9802 cm^3
• Polarizability: 26.176975 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true