2-methyl-2-(pyridin-3-ylformamido)propanoic acid

• ChemBase ID: 45909
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: C(=O)(NC(C(=O)O)(C)C)c1cnccc1
• Canonical SMILES: OC(=O)C(NC(=O)c1cccnc1)(C)C
• InChI: InChI=1S/C10H12N2O3/c1-10(2,9(14)15)12-8(13)7-4-3-5-11-6-7/h3-6H,1-2H3,(H,12,13)(H,14,15)
• InChIKey: WKBMFEMGDZFJNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(pyridin-3-ylformamido)propanoic acid
• IUPAC Traditional name: 2-methyl-2-(pyridin-3-ylformamido)propanoic acid
• Synonyms: 2-Methyl-N-(3-pyridinylcarbonyl)alanine

Database IDs

• MDL Number: MFCD13559864
• PubChem SID: 162050672
• PubChem CID: 53409141

CALCULATED PROPERTIES

• Acid pKa: 3.0833004
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.879007
• LogD (pH = 7.4): -3.1169229
• Log P: -0.40171087
• Molar Refractivity: 53.168 cm^3
• Polarizability: 20.211184 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false