(2E)-3-({2-[(4-benzoylphenyl)formamido]-1-carboxyethyl}carbamoyl)prop-2-enoic acid

• ChemBase ID: 161270
• Molecular Formular: C21H18N2O7
• Molecular Mass: 410.37682
• Monoisotopic Mass: 410.11140093
• SMILES: c1cccc(c1)C(=O)c1ccc(cc1)C(=O)NCC(NC(=O)/C=C/C(=O)O)C(=O)O
• Canonical SMILES: O=C(NC(C(=O)O)CNC(=O)c1ccc(cc1)C(=O)c1ccccc1)/C=C/C(=O)O
• InChI: InChI=1S/C21H18N2O7/c24-17(10-11-18(25)26)23-16(21(29)30)12-22-20(28)15-8-6-14(7-9-15)19(27)13-4-2-1-3-5-13/h1-11,16H,12H2,(H,22,28)(H,23,24)(H,25,26)(H,29,30)/b11-10+
• InChIKey: BGSFJBNFERXMTD-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-({2-[(4-benzoylphenyl)formamido]-1-carboxyethyl}carbamoyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-({2-[(4-benzoylphenyl)formamido]-1-carboxyethyl}carbamoyl)prop-2-enoic acid
• Synonyms: 4-[2-[(4-Benzoylbenzoyl)amino]-1-carboxyethyl]amino]-4-oxo-2-butenoic Acid; 3-(Benzophenone-4-carboxamido)-2-hemimaleaimidopropanoic Acid

Database IDs

• PubChem SID: 162255405
• PubChem CID: 6152507

CALCULATED PROPERTIES

• Acid pKa: 2.9155416
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -3.0306869
• LogD (pH = 7.4): -5.45047
• Log P: 1.401149
• Molar Refractivity: 105.7954 cm^3
• Polarizability: 39.80213 Å^3
• Polar Surface Area: 149.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetic Acid; DMSO
• Apperance: White Solid
• Melting Point: 148-150°C

Safety Information

• Storage Condition: -20°C Freezer