3-(carbamoylamino)-3-phenylpropanoic acid

• ChemBase ID: 252970
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: C(=O)(NC(CC(=O)O)c1ccccc1)N
• Canonical SMILES: OC(=O)CC(c1ccccc1)NC(=O)N
• InChI: InChI=1S/C10H12N2O3/c11-10(15)12-8(6-9(13)14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)(H3,11,12,15)
• InChIKey: UYPUTCLPFMFUDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carbamoylamino)-3-phenylpropanoic acid
• IUPAC Traditional name: 3-(carbamoylamino)-3-phenylpropanoic acid
• Synonyms: 3-[(aminocarbonyl)amino]-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD00484146
• PubChem SID: 164308880
• PubChem CID: 2830885

CALCULATED PROPERTIES

• Acid pKa: 4.376911
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.79384774
• LogD (pH = 7.4): -2.546615
• Log P: 0.35907844
• Molar Refractivity: 53.1061 cm^3
• Polarizability: 20.596025 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 0.349

Product Information

• Purity: 95%