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

• ChemBase ID: 196517
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)CCNC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H27NO6/c1-16-19-11-10-18(30-22(27)12-13-26-24(29)32-25(2,3)4)15-21(19)31-23(28)20(16)14-17-8-6-5-7-9-17/h5-11,15H,12-14H2,1-4H3,(H,26,29)
• InChIKey: DHJVTBSRGFIKGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252427
• PubChem CID: 1801065

CALCULATED PROPERTIES

• Acid pKa: 14.391283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.468919
• LogD (pH = 7.4): 4.468919
• Log P: 4.468919
• Molar Refractivity: 118.9482 cm^3
• Polarizability: 46.361885 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