methyl (2S)-4-(methylsulfanyl)-2-{[(1-phenylethyl)carbamoyl]amino}butanoate

• ChemBase ID: 199502
• Molecular Formular: C15H22N2O3S
• Molecular Mass: 310.41178
• Monoisotopic Mass: 310.13511357
• SMILES: C(=O)(N[C@H](C(=O)OC)CCSC)NC(c1ccccc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C15H22N2O3S/c1-11(12-7-5-4-6-8-12)16-15(19)17-13(9-10-21-3)14(18)20-2/h4-8,11,13H,9-10H2,1-3H3,(H2,16,17,19)/t11?,13-/m0/s1
• InChIKey: HTPMWHOCBCQXOD-YUZLPWPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-(methylsulfanyl)-2-{[(1-phenylethyl)carbamoyl]amino}butanoate
• IUPAC Traditional name: methyl (2S)-4-(methylsulfanyl)-2-{[(1-phenylethyl)carbamoyl]amino}butanoate

Database IDs

• PubChem SID: 164255412
• PubChem CID: 16399412

CALCULATED PROPERTIES

• Polarizability: 33.078148 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.705445
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0686364
• LogD (pH = 7.4): 2.0686364
• Log P: 2.0686364
• Molar Refractivity: 84.4037 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds