(2S)-2-[(cyclopropylcarbamoyl)amino]-2-phenylacetic acid

• ChemBase ID: 121338
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: C(=O)(N[C@H](C(=O)O)c1ccccc1)NC1CC1
• Canonical SMILES: O=C(N[C@@H](c1ccccc1)C(=O)O)NC1CC1
• InChI: InChI=1S/C12H14N2O3/c15-11(16)10(8-4-2-1-3-5-8)14-12(17)13-9-6-7-9/h1-5,9-10H,6-7H2,(H,15,16)(H2,13,14,17)/t10-/m0/s1
• InChIKey: WRVJRYBZXIWNKR-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(cyclopropylcarbamoyl)amino]-2-phenylacetic acid
• IUPAC Traditional name: (S)-[(cyclopropylcarbamoyl)amino](phenyl)acetic acid
• Synonyms: (S)-2-(3-cyclopropylureido)-2-phenylacetic acid

Database IDs

• PubChem SID: 162215691
• PubChem CID: 71308113

CALCULATED PROPERTIES

• Acid pKa: 3.8455813
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.6946901
• LogD (pH = 7.4): -2.2773597
• Log P: 0.9634955
• Molar Refractivity: 60.5897 cm^3
• Polarizability: 23.540897 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true