2-(2-cyclopentylacetamido)acetic acid

• ChemBase ID: 267165
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: C(=O)(NCC(=O)O)CC1CCCC1
• Canonical SMILES: O=C(CC1CCCC1)NCC(=O)O
• InChI: InChI=1S/C9H15NO3/c11-8(10-6-9(12)13)5-7-3-1-2-4-7/h7H,1-6H2,(H,10,11)(H,12,13)
• InChIKey: AEIDGAITGFPVAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-cyclopentylacetamido)acetic acid
• IUPAC Traditional name: (2-cyclopentylacetamido)acetic acid
• Synonyms: 2-(2-cyclopentylacetamido)acetic acid

Database IDs

• MDL Number: MFCD09043376
• PubChem SID: 164323075
• PubChem CID: 16771075

CALCULATED PROPERTIES

• Acid pKa: 4.1386065
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.84805745
• LogD (pH = 7.4): -2.5453763
• Log P: 0.5289061
• Molar Refractivity: 46.6235 cm^3
• Polarizability: 18.36294 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 1.184

Product Information

• Purity: 95%