2-butanamido-5-(4-butanamido-3-carboxyphenyl)benzoic acid

• ChemBase ID: 188876
• Molecular Formular: C22H24N2O6
• Molecular Mass: 412.43576
• Monoisotopic Mass: 412.1634365
• SMILES: c1(c(NC(=O)CCC)ccc(c1)c1cc(c(NC(=O)CCC)cc1)C(=O)O)C(=O)O
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1C(=O)O)c1ccc(c(c1)C(=O)O)NC(=O)CCC
• InChI: InChI=1S/C22H24N2O6/c1-3-5-19(25)23-17-9-7-13(11-15(17)21(27)28)14-8-10-18(16(12-14)22(29)30)24-20(26)6-4-2/h7-12H,3-6H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
• InChIKey: BOORNHVHNLYANI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butanamido-5-(4-butanamido-3-carboxyphenyl)benzoic acid
• IUPAC Traditional name: 2-butanamido-5-(4-butanamido-3-carboxyphenyl)benzoic acid

Database IDs

• PubChem SID: 164244786
• PubChem CID: 1370232

CALCULATED PROPERTIES

• Acid pKa: 3.1785553
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.9790917
• LogD (pH = 7.4): -1.761291
• Log P: 5.001267
• Molar Refractivity: 113.8884 cm^3
• Polarizability: 43.065853 Å^3
• Polar Surface Area: 132.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds