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

• ChemBase ID: 199690
• Molecular Formular: C14H20N2O3S
• Molecular Mass: 296.3852
• Monoisotopic Mass: 296.11946351
• SMILES: C(=O)(N[C@H](C(=O)O)CCSC)NCCc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)NCCc1ccccc1
• InChI: InChI=1S/C14H20N2O3S/c1-20-10-8-12(13(17)18)16-14(19)15-9-7-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
• InChIKey: HAPUECSQDXGNFF-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255600
• PubChem CID: 1804377

CALCULATED PROPERTIES

• Acid pKa: 3.9847727
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.27072135
• LogD (pH = 7.4): -1.3729106
• Log P: 1.7948285
• Molar Refractivity: 79.9708 cm^3
• Polarizability: 30.99478 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds