(2S)-2-[(benzylcarbamoyl)amino]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 198457
• Molecular Formular: C13H18N2O3S
• Molecular Mass: 282.35862
• Monoisotopic Mass: 282.10381345
• SMILES: C(=O)(N[C@H](C(=O)O)CCSC)NCc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)NCc1ccccc1
• InChI: InChI=1S/C13H18N2O3S/c1-19-8-7-11(12(16)17)15-13(18)14-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1
• InChIKey: PJHZOQRHUXKHDI-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(benzylcarbamoyl)amino]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(benzylcarbamoyl)amino]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164254367
• PubChem CID: 1802423

CALCULATED PROPERTIES

• Acid pKa: 4.0038357
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.6775944E-4
• LogD (pH = 7.4): -1.6506985
• Log P: 1.5061673
• Molar Refractivity: 75.2158 cm^3
• Polarizability: 29.15767 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds