3-(4-methoxyphenoxy)-8-methyl-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate

• ChemBase ID: 183627
• Molecular Formular: C24H25NO8
• Molecular Mass: 455.4572
• Monoisotopic Mass: 455.15801677
• SMILES: c12c(occ(c1=O)Oc1ccc(cc1)OC)c(c(OC(=O)CNC(=O)OC(C)(C)C)cc2)C
• Canonical SMILES: COc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2C)OC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H25NO8/c1-14-18(32-20(26)12-25-23(28)33-24(2,3)4)11-10-17-21(27)19(13-30-22(14)17)31-16-8-6-15(29-5)7-9-16/h6-11,13H,12H2,1-5H3,(H,25,28)
• InChIKey: WCVDLEQDKICVOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenoxy)-8-methyl-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate
• IUPAC Traditional name: 3-(4-methoxyphenoxy)-8-methyl-4-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]acetate

Database IDs

• PubChem SID: 164239537
• PubChem CID: 1556272

CALCULATED PROPERTIES

• Acid pKa: 12.754067
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7574873
• LogD (pH = 7.4): 3.7574856
• Log P: 3.7574873
• Molar Refractivity: 118.3849 cm^3
• Polarizability: 45.768017 Å^3
• Polar Surface Area: 109.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds