3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 197136
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)CCNC(=O)OC(C)(C)C)C)Cc1ccccc1
• Canonical SMILES: O=C(Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H29NO6/c1-16-19-11-12-21(31-22(28)13-14-27-25(30)33-26(3,4)5)17(2)23(19)32-24(29)20(16)15-18-9-7-6-8-10-18/h6-12H,13-15H2,1-5H3,(H,27,30)
• InChIKey: QTRXCUYPDHSEPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl 3-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164253046
• PubChem CID: 1750473

CALCULATED PROPERTIES

• Acid pKa: 14.495734
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.98234
• LogD (pH = 7.4): 4.98234
• Log P: 4.98234
• Molar Refractivity: 123.9894 cm^3
• Polarizability: 48.126427 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds