4-[2-(2-methylpropanamido)benzamido]benzoic acid

• ChemBase ID: 188994
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: C(=O)(c1c(NC(=O)C(C)C)cccc1)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: CC(C(=O)Nc1ccccc1C(=O)Nc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C18H18N2O4/c1-11(2)16(21)20-15-6-4-3-5-14(15)17(22)19-13-9-7-12(8-10-13)18(23)24/h3-11H,1-2H3,(H,19,22)(H,20,21)(H,23,24)
• InChIKey: WWTPDWGPDZPINT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-methylpropanamido)benzamido]benzoic acid
• IUPAC Traditional name: 4-[2-(2-methylpropanamido)benzamido]benzoic acid

Database IDs

• PubChem SID: 164244904
• PubChem CID: 586452

CALCULATED PROPERTIES

• Acid pKa: 4.1535263
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8411826
• LogD (pH = 7.4): 0.1394
• Log P: 3.203946
• Molar Refractivity: 92.9121 cm^3
• Polarizability: 33.841 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds