3-[(4-aminophenyl)carbamoyl]propanoic acid

• ChemBase ID: 22609
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: C(=O)(Nc1ccc(N)cc1)CCC(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1)N)CCC(=O)O
• InChI: InChI=1S/C10H12N2O3/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15/h1-4H,5-6,11H2,(H,12,13)(H,14,15)
• InChIKey: BTFIPDZIPIAORW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-aminophenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(4-aminophenyl)carbamoyl]propanoic acid
• Synonyms: 4-(4-Aminoanilino)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD00600004
• PubChem SID: 160985916
• PubChem CID: 223520

CALCULATED PROPERTIES

• Acid pKa: 3.2095726
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1502128
• LogD (pH = 7.4): -2.805276
• Log P: -0.54184175
• Molar Refractivity: 56.5147 cm^3
• Polarizability: 20.591574 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false