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

• ChemBase ID: 193016
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: c1(c(NC(=O)c2cc(NC(=O)CC(C)C)ccc2)cccc1)C(=O)O
• Canonical SMILES: CC(CC(=O)Nc1cccc(c1)C(=O)Nc1ccccc1C(=O)O)C
• InChI: InChI=1S/C19H20N2O4/c1-12(2)10-17(22)20-14-7-5-6-13(11-14)18(23)21-16-9-4-3-8-15(16)19(24)25/h3-9,11-12H,10H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)
• InChIKey: OPSFKYZQRQRBJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-methylbutanamido)benzamido]benzoic acid
• IUPAC Traditional name: 2-[3-(3-methylbutanamido)benzamido]benzoic acid

Database IDs

• PubChem SID: 164248926
• PubChem CID: 846054

CALCULATED PROPERTIES

• Acid pKa: 3.551387
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.100327
• LogD (pH = 7.4): 0.6831459
• Log P: 4.0425477
• Molar Refractivity: 97.4872 cm^3
• Polarizability: 35.67787 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds