2-(carbamoylamino)-2-phenylacetic acid

• ChemBase ID: 253132
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: C(=O)(NC(C(=O)O)c1ccccc1)N
• Canonical SMILES: OC(=O)C(c1ccccc1)NC(=O)N
• InChI: InChI=1S/C9H10N2O3/c10-9(14)11-7(8(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,12,13)(H3,10,11,14)
• InChIKey: GIOUOHDKHHZWIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylamino)-2-phenylacetic acid
• IUPAC Traditional name: (carbamoylamino)(phenyl)acetic acid
• Synonyms: [(aminocarbonyl)amino](phenyl)acetic acid

Database IDs

• CAS Number: 5616-20-6
• MDL Number: MFCD00819328
• PubChem SID: 164309042
• PubChem CID: 4525385

CALCULATED PROPERTIES

• Acid pKa: 3.7521698
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.4741467
• LogD (pH = 7.4): -3.0094419
• Log P: 0.27425492
• Molar Refractivity: 48.4818 cm^3
• Polarizability: 18.767405 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 0.288

Product Information

• Purity: 95%