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

• ChemBase ID: 183609
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC(=O)CCNC(=O)OC(C)(C)C)CC
• Canonical SMILES: CCc1cc2c(C)cc(=O)oc2cc1OC(=O)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H25NO6/c1-6-13-10-14-12(2)9-18(23)26-16(14)11-15(13)25-17(22)7-8-21-19(24)27-20(3,4)5/h9-11H,6-8H2,1-5H3,(H,21,24)
• InChIKey: RHJIFUVRIUKLED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 6-ethyl-4-methyl-2-oxochromen-7-yl 3-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164239519
• PubChem CID: 1770935

CALCULATED PROPERTIES

• Acid pKa: 14.546816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4529855
• LogD (pH = 7.4): 3.4529855
• Log P: 3.4529855
• Molar Refractivity: 99.5373 cm^3
• Polarizability: 38.56717 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