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

• ChemBase ID: 197888
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=O)CCNC(=O)OC(C)(C)C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCC(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C20H25NO6/c1-11-9-14(17-12(2)13(3)18(23)26-15(17)10-11)25-16(22)7-8-21-19(24)27-20(4,5)6/h9-10H,7-8H2,1-6H3,(H,21,24)
• InChIKey: WGCODUQYQAKBRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253798
• PubChem CID: 1801848

CALCULATED PROPERTIES

• Acid pKa: 14.726793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4039674
• LogD (pH = 7.4): 3.4039674
• Log P: 3.4039674
• Molar Refractivity: 99.2934 cm^3
• Polarizability: 38.569202 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds