2-(carbamoylamino)-3-phenylpropanoic acid

• ChemBase ID: 190107
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: C(=O)(NC(C(=O)O)Cc1ccccc1)N
• Canonical SMILES: OC(=O)C(Cc1ccccc1)NC(=O)N
• InChI: InChI=1S/C10H12N2O3/c11-10(15)12-8(9(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)(H3,11,12,15)
• InChIKey: IPWQOZCSQLTKOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylamino)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(carbamoylamino)-3-phenylpropanoic acid
• Synonyms: 2-[(aminocarbonyl)amino]-3-phenylpropanoic acid

Database IDs

• CAS Number: 37534-65-9
• MDL Number: MFCD00057654
• PubChem SID: 164246017
• PubChem CID: 2999670

CALCULATED PROPERTIES

• Log P: 0.5629161
• Molar Refractivity: 53.2368 cm^3
• Polarizability: 20.598383 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.9553182
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.9895086
• LogD (pH = 7.4): -2.621219

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 0.591

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds