4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 196633
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(=O)CCNC(=O)OC(C)(C)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(=O)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H25NO6/c1-6-13-11-17(23)26-18-12(2)15(8-7-14(13)18)25-16(22)9-10-21-19(24)27-20(3,4)5/h7-8,11H,6,9-10H2,1-5H3,(H,21,24)
• InChIKey: NTTIGLZMYZGPQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 4-ethyl-8-methyl-2-oxochromen-7-yl 3-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164252543
• PubChem CID: 1749296

CALCULATED PROPERTIES

• Acid pKa: 14.497215
• 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: 38.569267 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