2-(cyclopropylformamido)-2-methylpropanoic acid

• ChemBase ID: 45830
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: C(=O)(NC(C(=O)O)(C)C)C1CC1
• Canonical SMILES: O=C(C1CC1)NC(C(=O)O)(C)C
• InChI: InChI=1S/C8H13NO3/c1-8(2,7(11)12)9-6(10)5-3-4-5/h5H,3-4H2,1-2H3,(H,9,10)(H,11,12)
• InChIKey: NDAQBUACFPQOAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylformamido)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(cyclopropylformamido)-2-methylpropanoic acid
• Synonyms: N-(Cyclopropylcarbonyl)-2-methylalanine

Database IDs

• MDL Number: MFCD13559814
• PubChem SID: 162050593
• PubChem CID: 15438678

CALCULATED PROPERTIES

• Acid pKa: 3.9593635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0958406
• LogD (pH = 7.4): -2.7292173
• Log P: 0.4526974
• Molar Refractivity: 42.0536 cm^3
• Polarizability: 16.539392 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