(2S)-4-(methylsulfanyl)-2-{[(3-phenylpropyl)carbamoyl]amino}butanoic acid

• ChemBase ID: 199243
• Molecular Formular: C15H22N2O3S
• Molecular Mass: 310.41178
• Monoisotopic Mass: 310.13511357
• SMILES: C(=O)(N[C@H](C(=O)O)CCSC)NCCCc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)NCCCc1ccccc1
• InChI: InChI=1S/C15H22N2O3S/c1-21-11-9-13(14(18)19)17-15(20)16-10-5-8-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
• InChIKey: HYOMPMWOJFOEAJ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-{[(3-phenylpropyl)carbamoyl]amino}butanoic acid
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-{[(3-phenylpropyl)carbamoyl]amino}butanoic acid

Database IDs

• PubChem SID: 164255153
• PubChem CID: 1754753

CALCULATED PROPERTIES

• Acid pKa: 3.9740777
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7050113
• LogD (pH = 7.4): -0.93435264
• Log P: 2.2393973
• Molar Refractivity: 84.5718 cm^3
• Polarizability: 32.83123 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds