(2S)-4-(methylsulfanyl)-2-{[(1-phenylethyl)carbamoyl]amino}butanoic acid

• ChemBase ID: 201775
• Molecular Formular: C14H20N2O3S
• Molecular Mass: 296.3852
• Monoisotopic Mass: 296.11946351
• SMILES: C(=O)(N[C@H](C(=O)O)CCSC)NC(c1ccccc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C14H20N2O3S/c1-10(11-6-4-3-5-7-11)15-14(19)16-12(13(17)18)8-9-20-2/h3-7,10,12H,8-9H2,1-2H3,(H,17,18)(H2,15,16,19)/t10?,12-/m0/s1
• InChIKey: SUGPXHLBKMNFKG-KFJBMODSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-{[(1-phenylethyl)carbamoyl]amino}butanoic acid
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-{[(1-phenylethyl)carbamoyl]amino}butanoic acid

Database IDs

• PubChem SID: 164257685
• PubChem CID: 16399926

CALCULATED PROPERTIES

• Acid pKa: 4.0542593
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.46527922
• LogD (pH = 7.4): -1.2043839
• Log P: 1.9227424
• Molar Refractivity: 79.6346 cm^3
• Polarizability: 30.992367 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