methyl (2S)-4-(methylsulfanyl)-2-{[(3-phenylpropyl)carbamoyl]amino}butanoate

• ChemBase ID: 200365
• Molecular Formular: C16H24N2O3S
• Molecular Mass: 324.43836
• Monoisotopic Mass: 324.15076364
• SMILES: C(=O)(N[C@H](C(=O)OC)CCSC)NCCCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)NCCCc1ccccc1)CCSC
• InChI: InChI=1S/C16H24N2O3S/c1-21-15(19)14(10-12-22-2)18-16(20)17-11-6-9-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3,(H2,17,18,20)/t14-/m0/s1
• InChIKey: SXYCKDHPVSRBJF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256275
• PubChem CID: 1757694

CALCULATED PROPERTIES

• Acid pKa: 14.871968
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.385291
• LogD (pH = 7.4): 2.3852913
• Log P: 2.3852913
• Molar Refractivity: 89.3409 cm^3
• Polarizability: 34.91892 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