methyl (2S)-2-{[5-(benzyloxy)-1-methyl-4-oxo-1,4-dihydropyridin-2-yl]formamido}-3-methylbutanoate

• ChemBase ID: 225119
• Molecular Formular: C20H24N2O5
• Molecular Mass: 372.41496
• Monoisotopic Mass: 372.16852188
• SMILES: c1(cc(=O)c(cn1C)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1cc(=O)c(cn1C)OCc1ccccc1
• InChI: InChI=1S/C20H24N2O5/c1-13(2)18(20(25)26-4)21-19(24)15-10-16(23)17(11-22(15)3)27-12-14-8-6-5-7-9-14/h5-11,13,18H,12H2,1-4H3,(H,21,24)/t18-/m0/s1
• InChIKey: ZKLKSEPIBQZEGV-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[5-(benzyloxy)-1-methyl-4-oxo-1,4-dihydropyridin-2-yl]formamido}-3-methylbutanoate
• IUPAC Traditional name: methyl (2S)-2-{[5-(benzyloxy)-1-methyl-4-oxopyridin-2-yl]formamido}-3-methylbutanoate

Database IDs

• PubChem SID: 164281029
• PubChem CID: 56723688

CALCULATED PROPERTIES

• Acid pKa: 12.3754015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.371749
• LogD (pH = 7.4): 2.3717682
• Log P: 2.3717725
• Molar Refractivity: 102.6097 cm^3
• Polarizability: 38.79579 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds