2-{[(cyclopentylcarbamoyl)methyl](phenyl)amino}acetic acid

• ChemBase ID: 36357
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: N(CC(=O)NC1CCCC1)(CC(=O)O)c1ccccc1
• Canonical SMILES: O=C(CN(c1ccccc1)CC(=O)O)NC1CCCC1
• InChI: InChI=1S/C15H20N2O3/c18-14(16-12-6-4-5-7-12)10-17(11-15(19)20)13-8-2-1-3-9-13/h1-3,8-9,12H,4-7,10-11H2,(H,16,18)(H,19,20)
• InChIKey: LYOXHPVNZBHVOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(cyclopentylcarbamoyl)methyl](phenyl)amino}acetic acid
• IUPAC Traditional name: {[(cyclopentylcarbamoyl)methyl](phenyl)amino}acetic acid
• Synonyms: [[2-(Cyclopentylamino)-2-oxoethyl](phenyl)amino]-acetic acid

Database IDs

• MDL Number: MFCD12027646
• PubChem SID: 160999664
• PubChem CID: 25220030

CALCULATED PROPERTIES

• Acid pKa: 4.4284134
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.70326465
• LogD (pH = 7.4): -1.0572456
• Log P: 1.8086916
• Molar Refractivity: 75.7879 cm^3
• Polarizability: 29.050083 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false