2-methyl-2-(pyridin-4-ylformamido)propanoic acid

• ChemBase ID: 45590
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: C(=O)(NC(C(=O)O)(C)C)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)NC(C(=O)O)(C)C
• InChI: InChI=1S/C10H12N2O3/c1-10(2,9(14)15)12-8(13)7-3-5-11-6-4-7/h3-6H,1-2H3,(H,12,13)(H,14,15)
• InChIKey: CXHYVCXSBORRGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(pyridin-4-ylformamido)propanoic acid
• IUPAC Traditional name: 2-methyl-2-(pyridin-4-ylformamido)propanoic acid
• Synonyms: N-Isonicotinoyl-2-methylalanine

Database IDs

• MDL Number: MFCD13559652
• PubChem SID: 162050353
• PubChem CID: 53410867

CALCULATED PROPERTIES

• Acid pKa: 2.987119
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9048748
• LogD (pH = 7.4): -3.1229296
• Log P: -0.30214316
• Molar Refractivity: 53.168 cm^3
• Polarizability: 20.210577 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