3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 2-{[(tert-butoxy)carbonyl]amino}acetate

• ChemBase ID: 197930
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=O)CNC(=O)OC(C)(C)C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C19H23NO6/c1-10-7-13(16-11(2)12(3)17(22)25-14(16)8-10)24-15(21)9-20-18(23)26-19(4,5)6/h7-8H,9H2,1-6H3,(H,20,23)
• InChIKey: FYQTZMVAQUIAKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253840
• PubChem CID: 1801953

CALCULATED PROPERTIES

• Acid pKa: 13.09367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1669545
• LogD (pH = 7.4): 3.1669538
• Log P: 3.1669545
• Molar Refractivity: 94.594 cm^3
• Polarizability: 36.736298 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds