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

• ChemBase ID: 223778
• Molecular Formular: C17H17NO6
• Molecular Mass: 331.31998
• Monoisotopic Mass: 331.10558727
• SMILES: c1(cc(=O)c(co1)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1occ(c(=O)c1)OCc1ccccc1)C
• InChI: InChI=1S/C17H17NO6/c1-11(17(21)22-2)18-16(20)14-8-13(19)15(10-24-14)23-9-12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3,(H,18,20)/t11-/m0/s1
• InChIKey: BQNINRZGEDAZGN-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279688
• PubChem CID: 49652483

CALCULATED PROPERTIES

• Acid pKa: 11.750695
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.418657
• LogD (pH = 7.4): 1.4186401
• Log P: 1.4186573
• Molar Refractivity: 86.6385 cm^3
• Polarizability: 32.868233 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds