2-(cyclopentylformamido)-2-methylpropanoic acid

• ChemBase ID: 45871
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: C(=O)(NC(C(=O)O)(C)C)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)NC(C(=O)O)(C)C
• InChI: InChI=1S/C10H17NO3/c1-10(2,9(13)14)11-8(12)7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14)
• InChIKey: PNNLQYSUTUIWHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopentylformamido)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(cyclopentylformamido)-2-methylpropanoic acid
• Synonyms: N-(Cyclopentylcarbonyl)-2-methylalanine

Database IDs

• MDL Number: MFCD13559840
• PubChem SID: 162050634
• PubChem CID: 53410756

CALCULATED PROPERTIES

• Acid pKa: 4.121537
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.051383436
• LogD (pH = 7.4): -1.7434505
• Log P: 1.3418348
• Molar Refractivity: 51.2556 cm^3
• Polarizability: 20.189966 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false