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

• ChemBase ID: 196711
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)CCCNC(=O)OC(C)(C)C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCCC(=O)Oc1cc(C)cc2c1c(C)cc(=O)o2
• InChI: InChI=1S/C20H25NO6/c1-12-9-14(18-13(2)11-17(23)26-15(18)10-12)25-16(22)7-6-8-21-19(24)27-20(3,4)5/h9-11H,6-8H2,1-5H3,(H,21,24)
• InChIKey: JJJYXWNECIYJTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252621
• PubChem CID: 1749438

CALCULATED PROPERTIES

• Acid pKa: 15.258356
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2970781
• LogD (pH = 7.4): 3.2970781
• Log P: 3.2970781
• Molar Refractivity: 99.6913 cm^3
• Polarizability: 38.569466 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