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

• ChemBase ID: 23565
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: C(=O)(/C=C/C(=O)O)Nc1cc(NC(=O)CCC)ccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)NC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C14H16N2O4/c1-2-4-12(17)15-10-5-3-6-11(9-10)16-13(18)7-8-14(19)20/h3,5-9H,2,4H2,1H3,(H,15,17)(H,16,18)(H,19,20)/b8-7+
• InChIKey: YFSLIMJARIJVRX-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[(3-butanamidophenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[(3-butanamidophenyl)carbamoyl]prop-2-enoic acid
• Synonyms: (E)-4-[3-(Butyrylamino)anilino]-4-oxo-2-butenoicacid

Database IDs

• MDL Number: MFCD09427698
• PubChem SID: 160986872
• PubChem CID: 17187526

CALCULATED PROPERTIES

• Acid pKa: 3.397502
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.31376407
• LogD (pH = 7.4): -1.6273445
• Log P: 1.7762024
• Molar Refractivity: 76.9752 cm^3
• Polarizability: 27.76971 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false