methyl (2S)-2-[(cyclopropylcarbamoyl)amino]-3-phenylpropanoate

• ChemBase ID: 121227
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: C(=O)(N[C@H](C(=O)OC)Cc1ccccc1)NC1CC1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)NC1CC1
• InChI: InChI=1S/C14H18N2O3/c1-19-13(17)12(9-10-5-3-2-4-6-10)16-14(18)15-11-7-8-11/h2-6,11-12H,7-9H2,1H3,(H2,15,16,18)/t12-/m0/s1
• InChIKey: YOUTWCBAEWGMIK-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(cyclopropylcarbamoyl)amino]-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-[(cyclopropylcarbamoyl)amino]-3-phenylpropanoate
• Synonyms: (S)-methyl 2-(3-cyclopropylureido)-3-phenylpropanoate

Database IDs

• PubChem SID: 162215580
• PubChem CID: 943760

CALCULATED PROPERTIES

• Acid pKa: 14.667841
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3980508
• LogD (pH = 7.4): 1.3980508
• Log P: 1.3980508
• Molar Refractivity: 70.1138 cm^3
• Polarizability: 27.45772 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true