methyl (2S)-2-{[(2-methylpropyl)carbamoyl]amino}-3-phenylpropanoate

• ChemBase ID: 121322
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: C(=O)(N[C@H](C(=O)OC)Cc1ccccc1)NCC(C)C
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)NCC(C)C
• InChI: InChI=1S/C15H22N2O3/c1-11(2)10-16-15(19)17-13(14(18)20-3)9-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H2,16,17,19)/t13-/m0/s1
• InChIKey: YGFJLQSNAOIREY-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[(2-methylpropyl)carbamoyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-{[(2-methylpropyl)carbamoyl]amino}-3-phenylpropanoate
• Synonyms: (S)-methyl 2-(3-isobutylureido)-3-phenylpropanoate

Database IDs

• PubChem SID: 162215675
• PubChem CID: 2010538

CALCULATED PROPERTIES

• Acid pKa: 14.877774
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1767893
• LogD (pH = 7.4): 2.1767895
• Log P: 2.1767895
• Molar Refractivity: 76.6468 cm^3
• Polarizability: 30.01665 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true