5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate

• ChemBase ID: 182797
• Molecular Formular: C22H21NO7
• Molecular Mass: 411.40464
• Monoisotopic Mass: 411.13180202
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)CNC(=O)OC(C)(C)C)c1ccccc1
• Canonical SMILES: O=C(Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H21NO7/c1-22(2,3)30-21(27)23-12-19(26)28-14-9-15(24)20-16(25)11-17(29-18(20)10-14)13-7-5-4-6-8-13/h4-11,24H,12H2,1-3H3,(H,23,27)
• InChIKey: GSPHXSPIGWIKLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238707
• PubChem CID: 5541172

CALCULATED PROPERTIES

• Acid pKa: 8.119577
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4880154
• LogD (pH = 7.4): 3.4139166
• Log P: 3.4890482
• Molar Refractivity: 108.3172 cm^3
• Polarizability: 41.46473 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds