methyl (2S)-2-{[5-(benzyloxy)-4-oxo-4H-pyran-2-yl]formamido}-3-methylbutanoate

• ChemBase ID: 223628
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c1(cc(=O)c(co1)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1occ(c(=O)c1)OCc1ccccc1
• InChI: InChI=1S/C19H21NO6/c1-12(2)17(19(23)24-3)20-18(22)15-9-14(21)16(11-26-15)25-10-13-7-5-4-6-8-13/h4-9,11-12,17H,10H2,1-3H3,(H,20,22)/t17-/m0/s1
• InChIKey: ZWTKKUUWMOBPPH-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[5-(benzyloxy)-4-oxo-4H-pyran-2-yl]formamido}-3-methylbutanoate
• IUPAC Traditional name: methyl (2S)-2-{[5-(benzyloxy)-4-oxopyran-2-yl]formamido}-3-methylbutanoate

Database IDs

• PubChem SID: 164279538
• PubChem CID: 49652372

CALCULATED PROPERTIES

• Acid pKa: 11.822131
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3061519
• LogD (pH = 7.4): 2.306138
• Log P: 2.3061526
• Molar Refractivity: 95.6341 cm^3
• Polarizability: 36.53148 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds