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

• ChemBase ID: 195869
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(=O)CNC(=O)OC(C)(C)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H25NO6/c1-6-7-13-10-16(22)26-18-12(2)15(9-8-14(13)18)25-17(23)11-21-19(24)27-20(3,4)5/h8-10H,6-7,11H2,1-5H3,(H,21,24)
• InChIKey: XXPREADESNSQEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-propyl-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate
• IUPAC Traditional name: 8-methyl-2-oxo-4-propylchromen-7-yl 2-[(tert-butoxycarbonyl)amino]acetate

Database IDs

• PubChem SID: 164251779
• PubChem CID: 1799556

CALCULATED PROPERTIES

• Acid pKa: 12.96464
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6605415
• LogD (pH = 7.4): 3.6605403
• Log P: 3.6605415
• Molar Refractivity: 99.4389 cm^3
• Polarizability: 38.56913 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