3-[carbamoyl(phenyl)amino]propanoic acid

• ChemBase ID: 11715
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: C(=O)(N(CCC(=O)O)c1ccccc1)N
• Canonical SMILES: NC(=O)N(c1ccccc1)CCC(=O)O
• InChI: InChI=1S/C10H12N2O3/c11-10(15)12(7-6-9(13)14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,15)(H,13,14)
• InChIKey: FFQLMOLDTSZBCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[carbamoyl(phenyl)amino]propanoic acid
• IUPAC Traditional name: 3-[carbamoyl(phenyl)amino]propanoic acid
• Synonyms: 3-(1-Phenyl-ureido)-propionic acid

Database IDs

• MDL Number: MFCD03701729
• PubChem SID: 160975022
• PubChem CID: 768985

CALCULATED PROPERTIES

• Acid pKa: 4.255792
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8095598
• LogD (pH = 7.4): -2.5382578
• Log P: 0.45647275
• Molar Refractivity: 53.4976 cm^3
• Polarizability: 20.586437 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false