3-(4-carboxy-4-propylbutanamido)benzoic acid

• ChemBase ID: 189463
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: C(=O)(c1cc(NC(=O)CCC(C(=O)O)CCC)ccc1)O
• Canonical SMILES: CCCC(C(=O)O)CCC(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H19NO5/c1-2-4-10(14(18)19)7-8-13(17)16-12-6-3-5-11(9-12)15(20)21/h3,5-6,9-10H,2,4,7-8H2,1H3,(H,16,17)(H,18,19)(H,20,21)
• InChIKey: LHEAPBWPBYXOCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245373
• PubChem CID: 3826904

CALCULATED PROPERTIES

• Acid pKa: 3.6884081
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.21470574
• LogD (pH = 7.4): -3.523657
• Log P: 2.570094
• Molar Refractivity: 77.448 cm^3
• Polarizability: 29.165154 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds