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

• ChemBase ID: 195769
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)CNC(=O)OC(C)(C)C)C)Cc1ccccc1
• Canonical SMILES: O=C(Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H27NO6/c1-15-18-11-12-20(30-21(27)14-26-24(29)32-25(3,4)5)16(2)22(18)31-23(28)19(15)13-17-9-7-6-8-10-17/h6-12H,13-14H2,1-5H3,(H,26,29)
• InChIKey: AEVXNBBPAGPKCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251679
• PubChem CID: 1799336

CALCULATED PROPERTIES

• Acid pKa: 12.963238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7453275
• LogD (pH = 7.4): 4.745326
• Log P: 4.7453275
• Molar Refractivity: 119.29 cm^3
• Polarizability: 46.288105 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds