methyl 3-[(Z)-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate

C11H18N4O6S — CID 167432348

IUPACmethyl 3-[(Z)-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)/N=C(\N)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C11H18N4O6S/c1-21-9(16)4-5-22(19,20)13-10(12)8-3-2-7-6-14(8)11(17)15(7)18/h7-8,18H,2-6H2,1H3,(H2,12,13)/t7-,8+/m1/s1
InChIKeyCQOFANMQZHXWLB-SFYZADRCSA-N
MW334.35 g/mol
LogP-1.11
Rot. Bonds5

About methyl 3-[(Z)-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate

methyl 3-[(Z)-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate (PubChem CID 167432348) has the molecular formula C11H18N4O6S and a molecular weight of 334.35 g/mol. Its IUPAC name is methyl 3-[(Z)-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(Z)-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate
PubChem CID167432348
Molecular FormulaC11H18N4O6S
Molecular Weight334.35 g/mol
Exact Mass334.09
IUPAC Namemethyl 3-[(Z)-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)/N=C(\N)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C11H18N4O6S/c1-21-9(16)4-5-22(19,20)13-10(12)8-3-2-7-6-14(8)11(17)15(7)18/h7-8,18H,2-6H2,1H3,(H2,12,13)/t7-,8+/m1/s1
InChIKeyCQOFANMQZHXWLB-SFYZADRCSA-N
XLogP-1.11
TPSA142.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[amino-(7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl)methylidene]amino]sulfonylacetate
CID 174229596
(2S,5R)-6-hydroxy-7-oxo-N'-sulfamoyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432315
[(2S,5R)-7-oxo-2-(N'-propylsulfonylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172856081
sodium [(2S,5R)-2-[(Z)-N'-(2-methoxyethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 167432335
[(2S,5R)-2-[(Z)-N'-(hydroxymethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441197
[2-[N'-(2-morpholin-4-ylethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229709
[(2S,5R)-2-[(Z)-N'-(2-morpholin-4-ylethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441272
(2S,5R)-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432341
methyl N-[[amino-(7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl)methylidene]amino]sulfonylcarbamate
CID 174229800
(2S,5R)-6-hydroxy-N-(methylsulfonylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 158519234
[(2S,5R)-2-[(Z)-N'-methylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 167432338
(2S)-6-hydroxy-N'-methylsulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 90228992

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(Z)-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate?
The IUPAC name of methyl 3-[(Z)-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate (CID 167432348) is methyl 3-[(Z)-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[(Z)-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate?
The canonical SMILES for methyl 3-[(Z)-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate is COC(=O)CCS(=O)(=O)/N=C(\N)[C@@H]1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of methyl 3-[(Z)-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate?
The InChIKey is CQOFANMQZHXWLB-SFYZADRCSA-N. The full InChI is InChI=1S/C11H18N4O6S/c1-21-9(16)4-5-22(19,20)13-10(12)8-3-2-7-6-14(8)11(17)15(7)18/h7-8,18H,2-6H2,1H3,(H2,12,13)/t7-,8+/m1/s1.
What are the key properties of methyl 3-[(Z)-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate?
methyl 3-[(Z)-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate has a molecular weight of 334.35 g/mol, XLogP of -1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(Z)-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate is sourced from PubChem (CID 167432348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).