5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoate

• ChemBase ID: 191509
• Molecular Formular: C29H27NO7
• Molecular Mass: 501.52718
• Monoisotopic Mass: 501.17875221
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)c1ccccc1
• Canonical SMILES: CC(CC(C(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C29H27NO7/c1-18(2)13-22(30-29(34)35-17-19-9-5-3-6-10-19)28(33)36-21-14-23(31)27-24(32)16-25(37-26(27)15-21)20-11-7-4-8-12-20/h3-12,14-16,18,22,31H,13,17H2,1-2H3,(H,30,34)
• InChIKey: QXANVRVNDJHVPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoate
• IUPAC Traditional name: 5-hydroxy-4-oxo-2-phenylchromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoate

Database IDs

• PubChem SID: 164247419
• PubChem CID: 5925781

CALCULATED PROPERTIES

• Acid pKa: 8.119016
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.981402
• LogD (pH = 7.4): 5.9072156
• Log P: 5.982436
• Molar Refractivity: 137.2917 cm^3
• Polarizability: 52.85213 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: *L
• Classification: Rare Derivatives of Natural Compounds