4-{[3-(cyclopentylcarbamoyl)propanamido]methyl}benzoic acid

• ChemBase ID: 622423
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: C(=O)(c1ccc(CNC(=O)CCC(=O)NC2CCCC2)cc1)O
• Canonical SMILES: O=C(NCc1ccc(cc1)C(=O)O)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C17H22N2O4/c20-15(9-10-16(21)19-14-3-1-2-4-14)18-11-12-5-7-13(8-6-12)17(22)23/h5-8,14H,1-4,9-11H2,(H,18,20)(H,19,21)(H,22,23)
• InChIKey: IFXPKDZLWOFISI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(cyclopentylcarbamoyl)propanamido]methyl}benzoic acid
• IUPAC Traditional name: 4-{[3-(cyclopentylcarbamoyl)propanamido]methyl}benzoic acid
• Synonyms: 4-({[4-(cyclopentylamino)-4-oxobutanoyl]amino}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.065231
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.27522442
• LogD (pH = 7.4): -1.9487282
• Log P: 1.1717418
• Molar Refractivity: 85.2568 cm^3
• Polarizability: 32.789837 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.68
• LOG S: -2.96
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 7