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164256517 molecular structure
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[(3R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-5-[(Z)-2-nitrocarbamimidamido]pentanoate

ChemBase ID: 200607
Molecular Formular: C17H31N5O11
Molecular Mass: 481.45494
Monoisotopic Mass: 481.20200684
SMILES and InChIs

SMILES:
[N+](=O)(/N=C(\NCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC1O[C@@H](C(C([C@H]1O)O)O)O)/N)[O-]
Canonical SMILES:
O=C(OC(C)(C)C)N[C@@H](C(=O)OCC1O[C@H](O)C(C([C@H]1O)O)O)CCCN/C(=N\[N+](=O)[O-])/N
InChI:
InChI=1S/C17H31N5O11/c1-17(2,3)33-16(28)20-8(5-4-6-19-15(18)21-22(29)30)13(26)31-7-9-10(23)11(24)12(25)14(27)32-9/h8-12,14,23-25,27H,4-7H2,1-3H3,(H,20,28)(H3,18,19,21)/t8-,9?,10+,11?,12?,14+/m1/s1
InChIKey:
MWYAGJAQGBPZCN-NQCAQJRYSA-N

Cite this record

CBID:200607 http://www.chembase.cn/molecule-200607.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-5-[(Z)-2-nitrocarbamimidamido]pentanoate
IUPAC Traditional name
[(3R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R)-2-[(tert-butoxycarbonyl)amino]-5-[(Z)-2-nitrocarbamimidamido]pentanoate
PubChem SID
164256517
PubChem CID
16399676

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16399676 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.288559  H Acceptors 12 
H Donor LogD (pH = 5.5) -2.2446296 
LogD (pH = 7.4) -2.2446475  Log P -2.244591 
Molar Refractivity 107.7208 cm3 Polarizability 42.604992 Å3
Polar Surface Area 251.01 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Rare Derivatives of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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