6-oxo-6H-benzo[c]chromen-3-yl 2-{[(tert-butoxy)carbonyl]amino}acetate

• ChemBase ID: 180999
• Molecular Formular: C20H19NO6
• Molecular Mass: 369.36796
• Monoisotopic Mass: 369.12123733
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OC(=O)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)c1c2cccc1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H19NO6/c1-20(2,3)27-19(24)21-11-17(22)25-12-8-9-14-13-6-4-5-7-15(13)18(23)26-16(14)10-12/h4-10H,11H2,1-3H3,(H,21,24)
• InChIKey: PMZTZHSSGNDWAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-6H-benzo[c]chromen-3-yl 2-{[(tert-butoxy)carbonyl]amino}acetate
• IUPAC Traditional name: 6-oxobenzo[c]chromen-3-yl 2-[(tert-butoxycarbonyl)amino]acetate

Database IDs

• PubChem SID: 164236909
• PubChem CID: 1747810

CALCULATED PROPERTIES

• Acid pKa: 12.857377
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.100556
• LogD (pH = 7.4): 3.1005547
• Log P: 3.100556
• Molar Refractivity: 96.3042 cm^3
• Polarizability: 38.65194 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