4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 195474
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)CCNC(=O)OC(C)(C)C)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OC(=O)CCNC(=O)OC(C)(C)C)cc(c2)C
• InChI: InChI=1S/C20H25NO6/c1-6-13-11-17(23)26-15-10-12(2)9-14(18(13)15)25-16(22)7-8-21-19(24)27-20(3,4)5/h9-11H,6-8H2,1-5H3,(H,21,24)
• InChIKey: YFTMYJXTGKIEAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 4-ethyl-7-methyl-2-oxochromen-5-yl 3-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164251384
• PubChem CID: 1749041

CALCULATED PROPERTIES

• Acid pKa: 14.727582
• 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: 38.569317 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