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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
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ChemBase ID:
200607
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Molecular Formular:
C17H31N5O11
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Molecular Mass:
481.45494
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Monoisotopic Mass:
481.20200684
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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
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Cite this record
CBID:200607 http://www.chembase.cn/molecule-200607.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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[(3R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R)-2-[(tert-butoxycarbonyl)amino]-5-[(Z)-2-nitrocarbamimidamido]pentanoate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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11.288559
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H Acceptors
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12
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H Donor
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7
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LogD (pH = 5.5)
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-2.2446296
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LogD (pH = 7.4)
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-2.2446475
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Log P
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-2.244591
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Molar Refractivity
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107.7208 cm3
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Polarizability
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42.604992 Å3
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Polar Surface Area
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251.01 Å2
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Rotatable Bonds
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12
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Rare Derivatives of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent