methyl (2S)-4-(methylsulfanyl)-2-{[(4-phenylbutan-2-yl)carbamoyl]amino}butanoate

• ChemBase ID: 200654
• Molecular Formular: C17H26N2O3S
• Molecular Mass: 338.46494
• Monoisotopic Mass: 338.1664137
• SMILES: C(=O)(N[C@H](C(=O)OC)CCSC)NC(CCc1ccccc1)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)NC(CCc1ccccc1)C)CCSC
• InChI: InChI=1S/C17H26N2O3S/c1-13(9-10-14-7-5-4-6-8-14)18-17(21)19-15(11-12-23-3)16(20)22-2/h4-8,13,15H,9-12H2,1-3H3,(H2,18,19,21)/t13?,15-/m0/s1
• InChIKey: WTEFTFLGKQIRAL-WUJWULDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-(methylsulfanyl)-2-{[(4-phenylbutan-2-yl)carbamoyl]amino}butanoate
• IUPAC Traditional name: methyl (2S)-4-(methylsulfanyl)-2-{[(4-phenylbutan-2-yl)carbamoyl]amino}butanoate

Database IDs

• PubChem SID: 164256564
• PubChem CID: 16399683

CALCULATED PROPERTIES

• Acid pKa: 14.87555
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8018663
• LogD (pH = 7.4): 2.8018663
• Log P: 2.8018663
• Molar Refractivity: 93.7597 cm^3
• Polarizability: 36.75787 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds