2-[3-(2-ethylbutanamido)benzamido]benzoic acid

• ChemBase ID: 60510
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: c1(c(NC(=O)c2cc(NC(=O)C(CC)CC)ccc2)cccc1)C(=O)O
• Canonical SMILES: CCC(C(=O)Nc1cccc(c1)C(=O)Nc1ccccc1C(=O)O)CC
• InChI: InChI=1S/C20H22N2O4/c1-3-13(4-2)18(23)21-15-9-7-8-14(12-15)19(24)22-17-11-6-5-10-16(17)20(25)26/h5-13H,3-4H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)
• InChIKey: FQXOFVRLWNHDCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-ethylbutanamido)benzamido]benzoic acid
• IUPAC Traditional name: 2-[3-(2-ethylbutanamido)benzamido]benzoic acid
• Synonyms: 2-({3-[(2-Ethylbutanoyl)amino]benzoyl}amino)-benzoic acid

Database IDs

• MDL Number: MFCD07114392
• PubChem SID: 162026251
• PubChem CID: 16488914

CALCULATED PROPERTIES

• Acid pKa: 3.551387
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.800863
• LogD (pH = 7.4): 1.3836817
• Log P: 4.7430835
• Molar Refractivity: 102.1141 cm^3
• Polarizability: 37.51535 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false