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

• ChemBase ID: 195571
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c1(c2c(oc(=O)c1C)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)c(c(=O)o2)C
• InChI: InChI=1S/C21H27NO6/c1-12-10-15(18-13(2)14(3)19(24)27-16(18)11-12)26-17(23)8-7-9-22-20(25)28-21(4,5)6/h10-11H,7-9H2,1-6H3,(H,22,25)
• InChIKey: BURNERUHURBLKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251481
• PubChem CID: 1798930

CALCULATED PROPERTIES

• Acid pKa: 15.18348
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6926286
• LogD (pH = 7.4): 3.6926286
• Log P: 3.6926286
• Molar Refractivity: 104.0484 cm^3
• Polarizability: 40.403095 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