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

• ChemBase ID: 199040
• Molecular Formular: C15H22N2O3S
• Molecular Mass: 310.41178
• Monoisotopic Mass: 310.13511357
• SMILES: C(=O)(N[C@H](C(=O)OC)CCSC)NCCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)NCCc1ccccc1)CCSC
• InChI: InChI=1S/C15H22N2O3S/c1-20-14(18)13(9-11-21-2)17-15(19)16-10-8-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H2,16,17,19)/t13-/m0/s1
• InChIKey: KVNSXYKPQJVOPP-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254950
• PubChem CID: 1754083

CALCULATED PROPERTIES

• Acid pKa: 14.822453
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9407226
• LogD (pH = 7.4): 1.9407226
• Log P: 1.9407226
• Molar Refractivity: 84.7399 cm^3
• Polarizability: 33.080578 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds