(2S)-2-{[(4-chlorophenyl)carbamoyl]amino}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 214445
• Molecular Formular: C12H15ClN2O3S
• Molecular Mass: 302.7771
• Monoisotopic Mass: 302.04919103
• SMILES: C(=O)(N[C@H](C(=O)O)CCSC)Nc1ccc(Cl)cc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C12H15ClN2O3S/c1-19-7-6-10(11(16)17)15-12(18)14-9-4-2-8(13)3-5-9/h2-5,10H,6-7H2,1H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1
• InChIKey: ZXLLYHLDVWBPIX-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(4-chlorophenyl)carbamoyl]amino}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{[(4-chlorophenyl)carbamoyl]amino}-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164270355
• PubChem CID: 2005419

CALCULATED PROPERTIES

• Acid pKa: 3.6868172
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.59176517
• LogD (pH = 7.4): -0.90742946
• Log P: 2.4033074
• Molar Refractivity: 76.9664 cm^3
• Polarizability: 29.232086 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds