2-(cyclopentylformamido)propanoic acid

• ChemBase ID: 45866
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: C(=O)(NC(C(=O)O)C)C1CCCC1
• Canonical SMILES: CC(C(=O)O)NC(=O)C1CCCC1
• InChI: InChI=1S/C9H15NO3/c1-6(9(12)13)10-8(11)7-4-2-3-5-7/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13)
• InChIKey: WLHVFWMGYCZXDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopentylformamido)propanoic acid
• IUPAC Traditional name: 2-(cyclopentylformamido)propanoic acid
• Synonyms: 2-(cyclopentylformamido)propanoic acid; N-(Cyclopentylcarbonyl)alanine

Database IDs

• MDL Number: MFCD09836859
• PubChem SID: 162050629
• PubChem CID: 12621980

CALCULATED PROPERTIES

• Acid pKa: 4.0928316
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5115258
• LogD (pH = 7.4): -2.194368
• Log P: 0.9090688
• Molar Refractivity: 46.5423 cm^3
• Polarizability: 18.36294 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.094

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%