(2E)-3-{[4-(butylcarbamoyl)phenyl]carbamoyl}prop-2-enoic acid

• ChemBase ID: 23566
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: C(=O)(c1ccc(NC(=O)/C=C/C(=O)O)cc1)NCCCC
• Canonical SMILES: CCCCNC(=O)c1ccc(cc1)NC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C15H18N2O4/c1-2-3-10-16-15(21)11-4-6-12(7-5-11)17-13(18)8-9-14(19)20/h4-9H,2-3,10H2,1H3,(H,16,21)(H,17,18)(H,19,20)/b9-8+
• InChIKey: HLDINYNCGCPLJC-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{[4-(butylcarbamoyl)phenyl]carbamoyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{[4-(butylcarbamoyl)phenyl]carbamoyl}prop-2-enoic acid
• Synonyms: (E)-4-{4-[(Butylamino)carbonyl]anilino}-4-oxo-2-butenoic acid

Database IDs

• MDL Number: MFCD09435252
• PubChem SID: 160986873
• PubChem CID: 17195128

CALCULATED PROPERTIES

• Acid pKa: 3.223504
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.46370324
• LogD (pH = 7.4): -1.649636
• Log P: 1.791603
• Molar Refractivity: 80.733 cm^3
• Polarizability: 29.402578 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false