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

• ChemBase ID: 184662
• Molecular Formular: C16H21NO5
• Molecular Mass: 307.34164
• Monoisotopic Mass: 307.14197278
• SMILES: C(=O)(Nc1ccc(C(=O)O)cc1)CC(C(C(=O)O)CCC)C
• Canonical SMILES: CCCC(C(=O)O)C(CC(=O)Nc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C16H21NO5/c1-3-4-13(16(21)22)10(2)9-14(18)17-12-7-5-11(6-8-12)15(19)20/h5-8,10,13H,3-4,9H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)
• InChIKey: JAMUAKBPEKPDLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240572
• PubChem CID: 3125310

CALCULATED PROPERTIES

• Acid pKa: 3.8836977
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.42166138
• LogD (pH = 7.4): -2.99027
• Log P: 2.8571131
• Molar Refractivity: 81.9966 cm^3
• Polarizability: 30.994453 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds