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

• ChemBase ID: 183453
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)CNC(=O)OC(C)(C)C)cc2)C)CCC
• Canonical SMILES: CCCc1c(=O)oc2c(c1C)ccc(c2)OC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H25NO6/c1-6-7-15-12(2)14-9-8-13(10-16(14)26-18(15)23)25-17(22)11-21-19(24)27-20(3,4)5/h8-10H,6-7,11H2,1-5H3,(H,21,24)
• InChIKey: MGORPHXPDITHKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239363
• PubChem CID: 1770773

CALCULATED PROPERTIES

• Acid pKa: 12.86076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5426705
• LogD (pH = 7.4): 3.5426693
• Log P: 3.5426705
• Molar Refractivity: 98.7548 cm^3
• Polarizability: 38.641407 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