methyl (2R)-4-methyl-2-(pyridin-2-ylformamido)pentanoate

• ChemBase ID: 182981
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: C(=O)(N[C@@H](C(=O)OC)CC(C)C)c1ncccc1
• Canonical SMILES: COC(=O)[C@H](NC(=O)c1ccccn1)CC(C)C
• InChI: InChI=1S/C13H18N2O3/c1-9(2)8-11(13(17)18-3)15-12(16)10-6-4-5-7-14-10/h4-7,9,11H,8H2,1-3H3,(H,15,16)/t11-/m1/s1
• InChIKey: KWSGRPCRPLXDMG-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-4-methyl-2-(pyridin-2-ylformamido)pentanoate
• IUPAC Traditional name: methyl (2R)-4-methyl-2-(pyridin-2-ylformamido)pentanoate

Database IDs

• PubChem SID: 164238891
• PubChem CID: 928166

CALCULATED PROPERTIES

• Acid pKa: 14.609939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6624753
• LogD (pH = 7.4): 1.6624916
• Log P: 1.6624918
• Molar Refractivity: 66.5254 cm^3
• Polarizability: 25.949999 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds