(2S)-2-[(cyclopropylcarbamoyl)amino]-3-phenylpropanoic acid

• ChemBase ID: 121228
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: C(=O)(N[C@H](C(=O)O)Cc1ccccc1)NC1CC1
• Canonical SMILES: OC(=O)[C@H](Cc1ccccc1)NC(=O)NC1CC1
• InChI: InChI=1S/C13H16N2O3/c16-12(17)11(8-9-4-2-1-3-5-9)15-13(18)14-10-6-7-10/h1-5,10-11H,6-8H2,(H,16,17)(H2,14,15,18)/t11-/m0/s1
• InChIKey: ZVWXQZUTFMHCSL-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215581
• PubChem CID: 943654

CALCULATED PROPERTIES

• Acid pKa: 4.0195165
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.23859714
• LogD (pH = 7.4): -1.8956124
• Log P: 1.2521567
• Molar Refractivity: 65.3447 cm^3
• Polarizability: 25.376566 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true