methyl (2S)-3-phenyl-2-{[(propan-2-yl)carbamoyl]amino}propanoate

• ChemBase ID: 121319
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: C(=O)(N[C@H](C(=O)OC)Cc1ccccc1)NC(C)C
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)NC(C)C
• InChI: InChI=1S/C14H20N2O3/c1-10(2)15-14(18)16-12(13(17)19-3)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H2,15,16,18)/t12-/m0/s1
• InChIKey: OOWANAJPXBNXDZ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-phenyl-2-{[(propan-2-yl)carbamoyl]amino}propanoate
• IUPAC Traditional name: methyl (2S)-2-[(isopropylcarbamoyl)amino]-3-phenylpropanoate
• Synonyms: (S)-methyl 2-(3-isopropylureido)-3-phenylpropanoate

Database IDs

• PubChem SID: 162215672
• PubChem CID: 2013411

CALCULATED PROPERTIES

• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.798463
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7058692
• LogD (pH = 7.4): 1.7058692
• Log P: 1.7058692
• Molar Refractivity: 72.07 cm^3
• Polarizability: 28.178902 Å^3