3,4-dimethyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

• ChemBase ID: 196348
• Molecular Formular: C27H23NO6
• Molecular Mass: 457.47462
• Monoisotopic Mass: 457.15253746
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)C(NC(=O)OCc1ccccc1)c1ccccc1)cc2)C)C
• Canonical SMILES: O=C(NC(C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C)c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C27H23NO6/c1-17-18(2)25(29)34-23-15-21(13-14-22(17)23)33-26(30)24(20-11-7-4-8-12-20)28-27(31)32-16-19-9-5-3-6-10-19/h3-15,24H,16H2,1-2H3,(H,28,31)
• InChIKey: ATAASZLKDCSTAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate
• IUPAC Traditional name: 3,4-dimethyl-2-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

Database IDs

• PubChem SID: 164252258
• PubChem CID: 3798937

CALCULATED PROPERTIES

• Acid pKa: 12.717941
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.260476
• LogD (pH = 7.4): 5.260474
• Log P: 5.260476
• Molar Refractivity: 124.7177 cm^3
• Polarizability: 48.574413 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