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164251414 molecular structure
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8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate

ChemBase ID: 195504
Molecular Formular: C28H27NO7
Molecular Mass: 489.51648
Monoisotopic Mass: 489.17875221
SMILES and InChIs

SMILES:
c1(=O)c2c(c3c(o1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)cc3)ccc(c2)OC
Canonical SMILES:
COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C28H27NO7/c1-28(2,3)36-27(32)29-23(14-17-8-6-5-7-9-17)26(31)34-19-11-13-21-20-12-10-18(33-4)15-22(20)25(30)35-24(21)16-19/h5-13,15-16,23H,14H2,1-4H3,(H,29,32)/t23-/m0/s1
InChIKey:
ZDVJERRVLZJEQA-QHCPKHFHSA-N

Cite this record

CBID:195504 http://www.chembase.cn/molecule-195504.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}-3-phenylpropanoate
IUPAC Traditional name
8-methoxy-6-oxobenzo[c]chromen-3-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate
PubChem SID
164251414
PubChem CID
1749092

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1749092 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.895394  H Acceptors
H Donor LogD (pH = 5.5) 5.1679754 
LogD (pH = 7.4) 5.167974  Log P 5.1679754 
Molar Refractivity 131.8803 cm3 Polarizability 52.593502 Å3
Polar Surface Area 100.16 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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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