methyl (2S)-2-{[(1-phenylethyl)carbamoyl]amino}propanoate

• ChemBase ID: 214084
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: C(=O)(N[C@H](C(=O)OC)C)NC(c1ccccc1)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)NC(c1ccccc1)C)C
• InChI: InChI=1S/C13H18N2O3/c1-9(11-7-5-4-6-8-11)14-13(17)15-10(2)12(16)18-3/h4-10H,1-3H3,(H2,14,15,17)/t9?,10-/m0/s1
• InChIKey: XVUMWPFWWXTJHI-AXDSSHIGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269994
• PubChem CID: 16405271

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 1.417208
• LogD (pH = 7.4): 1.417208
• Log P: 1.4172081
• Molar Refractivity: 67.315 cm^3
• Polarizability: 26.339958 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.668294
• H Acceptors: 2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds