3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 184090
• Molecular Formular: C26H27NO8
• Molecular Mass: 481.49448
• Monoisotopic Mass: 481.17366683
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)C(NC(=O)OC(C)(C)C)C)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C26H27NO8/c1-14(27-25(30)35-26(3,4)5)24(29)34-17-7-8-18-20(13-17)33-15(2)22(23(18)28)16-6-9-19-21(12-16)32-11-10-31-19/h6-9,12-14H,10-11H2,1-5H3,(H,27,30)
• InChIKey: SFVPEDPUMOTXDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164240000
• PubChem CID: 3835174

CALCULATED PROPERTIES

• Acid pKa: 12.769896
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7967663
• LogD (pH = 7.4): 3.7967646
• Log P: 3.7967663
• Molar Refractivity: 126.3757 cm^3
• Polarizability: 48.855854 Å^3
• Polar Surface Area: 109.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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