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

• ChemBase ID: 23688
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: C(=O)(Nc1ccc(NC(=O)/C=C/C(=O)O)cc1)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccc(cc1)NC(=O)/C=C/C(=O)O)C
• InChI: InChI=1S/C15H18N2O4/c1-10(2)9-14(19)17-12-5-3-11(4-6-12)16-13(18)7-8-15(20)21/h3-8,10H,9H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/b8-7+
• InChIKey: OOUNZSSXIKTRTN-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09434077
• PubChem SID: 160986995
• PubChem CID: 17193944

CALCULATED PROPERTIES

• Acid pKa: 3.3104713
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.1096968
• LogD (pH = 7.4): -1.3606416
• Log P: 2.0632215
• Molar Refractivity: 81.5238 cm^3
• Polarizability: 29.601343 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