3-[(4-{[2-(4-nitrophenyl)-2-oxoethoxy]carbonyl}phenyl)carbamoyl]propanoic acid

• ChemBase ID: 71550
• Molecular Formular: C19H16N2O8
• Molecular Mass: 400.33894
• Monoisotopic Mass: 400.09066548
• SMILES: c1c(ccc(c1)C(=O)OCC(=O)c1ccc(cc1)[N+](=O)[O-])NC(=O)CCC(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)OCC(=O)c1ccc(cc1)[N+](=O)[O-])CCC(=O)O
• InChI: InChI=1S/C19H16N2O8/c22-16(12-3-7-15(8-4-12)21(27)28)11-29-19(26)13-1-5-14(6-2-13)20-17(23)9-10-18(24)25/h1-8H,9-11H2,(H,20,23)(H,24,25)
• InChIKey: JMSHPCVXJAPSEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-{[2-(4-nitrophenyl)-2-oxoethoxy]carbonyl}phenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(4-{[2-(4-nitrophenyl)-2-oxoethoxy]carbonyl}phenyl)carbamoyl]propanoic acid
• Synonyms: 4-[(4-{[2-(4-Nitrophenyl)-2-oxoethoxy]carbonyl}-phenyl)amino]-4-oxobutanoic acid

Database IDs

• PubChem SID: 162103909
• PubChem CID: 16483170

CALCULATED PROPERTIES

• Acid pKa: 3.7928228
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.50237465
• LogD (pH = 7.4): -1.0541624
• Log P: 2.2115026
• Molar Refractivity: 101.066 cm^3
• Polarizability: 37.35787 Å^3
• Polar Surface Area: 155.59 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT