2-(3-cyclopentylpropanamido)-4,5-dimethoxybenzoic acid

• ChemBase ID: 234468
• Molecular Formular: C17H23NO5
• Molecular Mass: 321.36822
• Monoisotopic Mass: 321.15762284
• SMILES: c1(c(cc(c(c1)OC)OC)NC(=O)CCC1CCCC1)C(=O)O
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCC2)c(cc1OC)C(=O)O
• InChI: InChI=1S/C17H23NO5/c1-22-14-9-12(17(20)21)13(10-15(14)23-2)18-16(19)8-7-11-5-3-4-6-11/h9-11H,3-8H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: PWCGNXFMBRRUND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyclopentylpropanamido)-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-(3-cyclopentylpropanamido)-4,5-dimethoxybenzoic acid
• Synonyms: 2-[(3-cyclopentylpropanoyl)amino]-4,5-dimethoxybenzoic acid

Database IDs

• MDL Number: MFCD06357386
• PubChem SID: 164290378
• PubChem CID: 3783105

CALCULATED PROPERTIES

• Acid pKa: 3.623328
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6324509
• LogD (pH = 7.4): 0.17054404
• Log P: 3.5053003
• Molar Refractivity: 86.8809 cm^3
• Polarizability: 32.936916 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.098

Product Information

• Purity: 95%