4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate

• ChemBase ID: 195711
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(=O)C(c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H27NO6/c1-6-16-14-20(27)31-22-15(2)19(13-12-18(16)22)30-23(28)21(17-10-8-7-9-11-17)26-24(29)32-25(3,4)5/h7-14,21H,6H2,1-5H3,(H,26,29)
• InChIKey: CHLOWAFVTYPIIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate
• IUPAC Traditional name: 4-ethyl-8-methyl-2-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]-2-phenylacetate

Database IDs

• PubChem SID: 164251621
• PubChem CID: 5214403

CALCULATED PROPERTIES

• Acid pKa: 12.822981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1524024
• LogD (pH = 7.4): 5.152401
• Log P: 5.1524024
• Molar Refractivity: 119.1958 cm^3
• Polarizability: 46.28486 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds