5-[3-(4-aminophenyl)-3-oxopropanamido]benzene-1,3-dicarboxylic acid

• ChemBase ID: 185500
• Molecular Formular: C17H14N2O6
• Molecular Mass: 342.30286
• Monoisotopic Mass: 342.08518618
• SMILES: C(C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1)C(=O)c1ccc(N)cc1
• Canonical SMILES: O=C(CC(=O)c1ccc(cc1)N)Nc1cc(cc(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C17H14N2O6/c18-12-3-1-9(2-4-12)14(20)8-15(21)19-13-6-10(16(22)23)5-11(7-13)17(24)25/h1-7H,8,18H2,(H,19,21)(H,22,23)(H,24,25)
• InChIKey: VCAYPUIFXQPXKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-aminophenyl)-3-oxopropanamido]benzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 5-[3-(4-aminophenyl)-3-oxopropanamido]benzene-1,3-dicarboxylic acid

Database IDs

• PubChem SID: 164241410
• PubChem CID: 795037

CALCULATED PROPERTIES

• Acid pKa: 3.4633632
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.0481436
• LogD (pH = 7.4): -5.1152782
• Log P: 1.0082654
• Molar Refractivity: 90.295 cm^3
• Polarizability: 32.60515 Å^3
• Polar Surface Area: 146.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: <5% Enol
• Classification: Derivatives & analogs of Natural Compounds