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164251423 molecular structure
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8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}propanoate

ChemBase ID: 195513
Molecular Formular: C22H23NO7
Molecular Mass: 413.42052
Monoisotopic Mass: 413.14745208
SMILES and InChIs

SMILES:
c1(=O)c2c(c3c(o1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C)cc3)ccc(c2)OC
Canonical SMILES:
COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C
InChI:
InChI=1S/C22H23NO7/c1-12(23-21(26)30-22(2,3)4)19(24)28-14-7-9-16-15-8-6-13(27-5)10-17(15)20(25)29-18(16)11-14/h6-12H,1-5H3,(H,23,26)/t12-/m0/s1
InChIKey:
XGFYDOLYQKTPRK-LBPRGKRZSA-N

Cite this record

CBID:195513 http://www.chembase.cn/molecule-195513.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}propanoate
IUPAC Traditional name
8-methoxy-6-oxobenzo[c]chromen-3-yl (2S)-2-[(tert-butoxycarbonyl)amino]propanoate
PubChem SID
164251423
PubChem CID
1749106

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1749106 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.776359  H Acceptors
H Donor LogD (pH = 5.5) 3.511649 
LogD (pH = 7.4) 3.5116472  Log P 3.511649 
Molar Refractivity 107.2613 cm3 Polarizability 43.02 Å3
Polar Surface Area 100.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Description
L-isomer expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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