ethyl 5-{7-[(2-{[(tert-butoxy)carbonyl]amino}propanoyl)oxy]-4-oxo-4H-chromen-3-yl}furan-2-carboxylate

• ChemBase ID: 184247
• Molecular Formular: C24H25NO9
• Molecular Mass: 471.4566
• Monoisotopic Mass: 471.15293139
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C(NC(=O)OC(C)(C)C)C)cc2)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1coc2c(c1=O)ccc(c2)OC(=O)C(NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C24H25NO9/c1-6-30-22(28)18-10-9-17(33-18)16-12-31-19-11-14(7-8-15(19)20(16)26)32-21(27)13(2)25-23(29)34-24(3,4)5/h7-13H,6H2,1-5H3,(H,25,29)
• InChIKey: LBNUFSCUZUOCIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-{7-[(2-{[(tert-butoxy)carbonyl]amino}propanoyl)oxy]-4-oxo-4H-chromen-3-yl}furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-[7-({2-[(tert-butoxycarbonyl)amino]propanoyl}oxy)-4-oxochromen-3-yl]furan-2-carboxylate

Database IDs

• PubChem SID: 164240157
• PubChem CID: 3439409

CALCULATED PROPERTIES

• Acid pKa: 12.588275
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4220939
• LogD (pH = 7.4): 3.4220912
• Log P: 3.4220939
• Molar Refractivity: 118.6415 cm^3
• Polarizability: 45.928555 Å^3
• Polar Surface Area: 130.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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