4,8-dimethyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate

• ChemBase ID: 196692
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1C)OC(=O)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1C)oc(=O)cc2C)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H21NO6/c1-10-8-14(20)24-16-11(2)13(7-6-12(10)16)23-15(21)9-19-17(22)25-18(3,4)5/h6-8H,9H2,1-5H3,(H,19,22)
• InChIKey: FHJQBHMBLRWEMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dimethyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate
• IUPAC Traditional name: 4,8-dimethyl-2-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]acetate

Database IDs

• PubChem SID: 164252602
• PubChem CID: 1749408

CALCULATED PROPERTIES

• Acid pKa: 13.032878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.771404
• LogD (pH = 7.4): 2.7714033
• Log P: 2.771404
• Molar Refractivity: 90.2369 cm^3
• Polarizability: 34.904945 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