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

• ChemBase ID: 197962
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)CCCNC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H29NO6/c1-17-20-13-12-19(31-23(28)11-8-14-27-25(30)33-26(2,3)4)16-22(20)32-24(29)21(17)15-18-9-6-5-7-10-18/h5-7,9-10,12-13,16H,8,11,14-15H2,1-4H3,(H,27,30)
• InChIKey: VHZHJOVILRDOBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253872
• PubChem CID: 1752079

CALCULATED PROPERTIES

• Acid pKa: 14.998942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.75758
• LogD (pH = 7.4): 4.75758
• Log P: 4.75758
• Molar Refractivity: 123.7032 cm^3
• Polarizability: 48.20027 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds