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

• ChemBase ID: 60511
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: c1(c(NC(=O)c2cc(NC(=O)C(C)C)ccc2)cccc1)C(=O)O
• Canonical SMILES: O=C(C(C)C)Nc1cccc(c1)C(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C18H18N2O4/c1-11(2)16(21)19-13-7-5-6-12(10-13)17(22)20-15-9-4-3-8-14(15)18(23)24/h3-11H,1-2H3,(H,19,21)(H,20,22)(H,23,24)
• InChIKey: BIYWSLRZCGRNJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02189491
• PubChem SID: 162026252
• PubChem CID: 846055

CALCULATED PROPERTIES

• Acid pKa: 3.551387
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9117256
• LogD (pH = 7.4): 0.49454436
• Log P: 3.853946
• Molar Refractivity: 92.9121 cm^3
• Polarizability: 33.841236 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds