4-(4-carboxy-3-methyl-4-pentylbutanamido)benzoic acid

• ChemBase ID: 186267
• Molecular Formular: C18H25NO5
• Molecular Mass: 335.3948
• Monoisotopic Mass: 335.17327291
• SMILES: C(=O)(Nc1ccc(C(=O)O)cc1)CC(C(C(=O)O)CCCCC)C
• Canonical SMILES: CCCCCC(C(=O)O)C(CC(=O)Nc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C18H25NO5/c1-3-4-5-6-15(18(23)24)12(2)11-16(20)19-14-9-7-13(8-10-14)17(21)22/h7-10,12,15H,3-6,11H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)
• InChIKey: BCDUKVALYHEPEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-carboxy-3-methyl-4-pentylbutanamido)benzoic acid
• IUPAC Traditional name: 4-(4-carboxy-3-methyl-4-pentylbutanamido)benzoic acid

Database IDs

• PubChem SID: 164242177
• PubChem CID: 3125306

CALCULATED PROPERTIES

• Acid pKa: 3.9385605
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4042808
• LogD (pH = 7.4): -2.0297816
• Log P: 3.7462506
• Molar Refractivity: 91.1986 cm^3
• Polarizability: 34.658 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds