5-[3-carboxy-4-(2-methylpropanamido)phenyl]-2-(2-methylpropanamido)benzoic acid

• ChemBase ID: 190548
• Molecular Formular: C22H24N2O6
• Molecular Mass: 412.43576
• Monoisotopic Mass: 412.1634365
• SMILES: c1(c(NC(=O)C(C)C)ccc(c1)c1cc(c(NC(=O)C(C)C)cc1)C(=O)O)C(=O)O
• Canonical SMILES: O=C(C(C)C)Nc1ccc(cc1C(=O)O)c1ccc(c(c1)C(=O)O)NC(=O)C(C)C
• InChI: InChI=1S/C22H24N2O6/c1-11(2)19(25)23-17-7-5-13(9-15(17)21(27)28)14-6-8-18(16(10-14)22(29)30)24-20(26)12(3)4/h5-12H,1-4H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
• InChIKey: ZPAHUDFMFHDEOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-carboxy-4-(2-methylpropanamido)phenyl]-2-(2-methylpropanamido)benzoic acid
• IUPAC Traditional name: 5-[3-carboxy-4-(2-methylpropanamido)phenyl]-2-(2-methylpropanamido)benzoic acid

Database IDs

• PubChem SID: 164246458
• PubChem CID: 1745546

CALCULATED PROPERTIES

• Acid pKa: 3.1780143
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.1748875
• LogD (pH = 7.4): -1.5647686
• Log P: 5.198102
• Molar Refractivity: 113.8354 cm^3
• Polarizability: 43.065823 Å^3
• Polar Surface Area: 132.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds