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

• ChemBase ID: 196742
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)CNC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H25NO6/c1-15-18-11-10-17(29-21(26)14-25-23(28)31-24(2,3)4)13-20(18)30-22(27)19(15)12-16-8-6-5-7-9-16/h5-11,13H,12,14H2,1-4H3,(H,25,28)
• InChIKey: WSTAKZOKKJEOJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252652
• PubChem CID: 1749504

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 12.86037
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.231906
• LogD (pH = 7.4): 4.2319045
• Log P: 4.231906
• Molar Refractivity: 114.2488 cm^3
• Polarizability: 44.524006 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds