3,4,8-trimethyl-2-oxo-2H-chromen-7-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 197201
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)CCNC(=O)OC(C)(C)C)C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1C)oc(=O)c(c2C)C)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H25NO6/c1-11-12(2)18(23)26-17-13(3)15(8-7-14(11)17)25-16(22)9-10-21-19(24)27-20(4,5)6/h7-8H,9-10H2,1-6H3,(H,21,24)
• InChIKey: HUZNOPJVVWALGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,8-trimethyl-2-oxo-2H-chromen-7-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 3,4,8-trimethyl-2-oxochromen-7-yl 3-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164253111
• PubChem CID: 1750617

CALCULATED PROPERTIES

• Acid pKa: 14.496395
• 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: 38.569153 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