2-(2-cyclopentylacetamido)propanoic acid

• ChemBase ID: 267224
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: C(=O)(NC(C(=O)O)C)CC1CCCC1
• Canonical SMILES: CC(C(=O)O)NC(=O)CC1CCCC1
• InChI: InChI=1S/C10H17NO3/c1-7(10(13)14)11-9(12)6-8-4-2-3-5-8/h7-8H,2-6H2,1H3,(H,11,12)(H,13,14)
• InChIKey: IMQKSNHIZCHGSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09043546
• PubChem SID: 164323134
• PubChem CID: 16771249

CALCULATED PROPERTIES

• Acid pKa: 4.167388
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.25194445
• LogD (pH = 7.4): -1.9577204
• Log P: 1.0976703
• Molar Refractivity: 51.1174 cm^3
• Polarizability: 20.189966 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.493

Product Information

• Purity: 95%