methyl 3-hydroxy-2-(pyridin-2-ylformamido)butanoate

• ChemBase ID: 182314
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: N(C(C(=O)OC)C(O)C)C(=O)c1ncccc1
• Canonical SMILES: COC(=O)C(C(O)C)NC(=O)c1ccccn1
• InChI: InChI=1S/C11H14N2O4/c1-7(14)9(11(16)17-2)13-10(15)8-5-3-4-6-12-8/h3-7,9,14H,1-2H3,(H,13,15)
• InChIKey: RCVWUUZRMLFCGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-2-(pyridin-2-ylformamido)butanoate
• IUPAC Traditional name: methyl 3-hydroxy-2-(pyridin-2-ylformamido)butanoate

Database IDs

• PubChem SID: 164238224
• PubChem CID: 3310200

CALCULATED PROPERTIES

• Acid pKa: 14.310108
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.22196959
• LogD (pH = 7.4): -0.22195351
• Log P: -0.22195326
• Molar Refractivity: 58.8143 cm^3
• Polarizability: 22.9552 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds