3-[(4-benzoylphenyl)formamido]-2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoic acid

• ChemBase ID: 161271
• Molecular Formular: C21H16N2O6
• Molecular Mass: 392.36154
• Monoisotopic Mass: 392.10083624
• SMILES: c1cccc(c1)C(=O)c1ccc(cc1)C(=O)NCC(N1C(=O)C=CC1=O)C(=O)O
• Canonical SMILES: O=C(c1ccc(cc1)C(=O)c1ccccc1)NCC(N1C(=O)C=CC1=O)C(=O)O
• InChI: InChI=1S/C21H16N2O6/c24-17-10-11-18(25)23(17)16(21(28)29)12-22-20(27)15-8-6-14(7-9-15)19(26)13-4-2-1-3-5-13/h1-11,16H,12H2,(H,22,27)(H,28,29)
• InChIKey: INMNTWMKOGDRMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-benzoylphenyl)formamido]-2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoic acid
• IUPAC Traditional name: 3-[(4-benzoylphenyl)formamido]-2-(2,5-dioxopyrrol-1-yl)propanoic acid
• Synonyms: α-[[(4-Benzoylbenzoyl)amino]methyl]-2,5-dihydro-2,5-dioxo-1H-pyrrole-1-acetic Acid; 3-(Benzophenone-4-carboxamido)-2-maleimidopropanoic Acid

Database IDs

• CAS Number: 887352-68-3
• PubChem SID: 162255406
• PubChem CID: 4251658

CALCULATED PROPERTIES

• Acid pKa: 3.16702
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6951362
• LogD (pH = 7.4): -1.8379674
• Log P: 1.613103
• Molar Refractivity: 102.7176 cm^3
• Polarizability: 38.59768 Å^3
• Polar Surface Area: 120.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 97-100°C