methyl (2S)-2-[(benzylcarbamoyl)amino]-4-(methylsulfanyl)butanoate

• ChemBase ID: 199445
• Molecular Formular: C14H20N2O3S
• Molecular Mass: 296.3852
• Monoisotopic Mass: 296.11946351
• SMILES: C(=O)(N[C@H](C(=O)OC)CCSC)NCc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)NCc1ccccc1
• InChI: InChI=1S/C14H20N2O3S/c1-19-13(17)12(8-9-20-2)16-14(18)15-10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H2,15,16,18)/t12-/m0/s1
• InChIKey: AJQZSOKVNBMGMR-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(benzylcarbamoyl)amino]-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2S)-2-[(benzylcarbamoyl)amino]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164255355
• PubChem CID: 1755429

CALCULATED PROPERTIES

• Acid pKa: 14.699779
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6520613
• LogD (pH = 7.4): 1.6520613
• Log P: 1.6520613
• Molar Refractivity: 79.9849 cm^3
• Polarizability: 31.241314 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds