(2E)-3-[(4-propanamidophenyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 23684
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: C(=O)(/C=C/C(=O)O)Nc1ccc(NC(=O)CC)cc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)NC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C13H14N2O4/c1-2-11(16)14-9-3-5-10(6-4-9)15-12(17)7-8-13(18)19/h3-8H,2H2,1H3,(H,14,16)(H,15,17)(H,18,19)/b8-7+
• InChIKey: YNVCXVONGMHDMV-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[(4-propanamidophenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[(4-propanamidophenyl)carbamoyl]prop-2-enoic acid
• Synonyms: (E)-4-Oxo-4-[4-(propionylamino)anilino]-2-butenoic acid

Database IDs

• MDL Number: MFCD09444322
• PubChem SID: 160986991
• PubChem CID: 17204825

CALCULATED PROPERTIES

• Acid pKa: 3.3105168
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8412414
• LogD (pH = 7.4): -2.0922196
• Log P: 1.3316338
• Molar Refractivity: 72.3742 cm^3
• Polarizability: 25.938871 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false