sodium [2-methylpropanoyl-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]azanide

C11H17N4NaO7S — CID 141453277

IUPACsodium [2-methylpropanoyl-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]azanide
SMILESCC(C)C(=O)N([NH-])C(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.[Na+]
InChIInChI=1S/C11H17N4O7S.Na/c1-6(2)9(16)14(12)10(17)8-4-3-7-5-13(8)11(18)15(7)22-23(19,20)21;/h6-8,12H,3-5H2,1-2H3,(H,19,20,21);/q-1;+1/t7-,8+;/m1./s1
InChIKeyVESADXIASYBLQO-WLYNEOFISA-N
MW372.34 g/mol
LogP-3.03
Rot. Bonds4

About sodium [2-methylpropanoyl-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]azanide

sodium [2-methylpropanoyl-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]azanide (PubChem CID 141453277) has the molecular formula C11H17N4NaO7S and a molecular weight of 372.34 g/mol. Its IUPAC name is sodium [2-methylpropanoyl-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]azanide.

Molecular Properties

Compound Namesodium [2-methylpropanoyl-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]azanide
PubChem CID141453277
Molecular FormulaC11H17N4NaO7S
Molecular Weight372.34 g/mol
Exact Mass372.07
IUPAC Namesodium [2-methylpropanoyl-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]azanide
SMILESCC(C)C(=O)N([NH-])C(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.[Na+]
InChIInChI=1S/C11H17N4O7S.Na/c1-6(2)9(16)14(12)10(17)8-4-3-7-5-13(8)11(18)15(7)22-23(19,20)21;/h6-8,12H,3-5H2,1-2H3,(H,19,20,21);/q-1;+1/t7-,8+;/m1./s1
InChIKeyVESADXIASYBLQO-WLYNEOFISA-N
XLogP-3.03
TPSA148.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 5-3.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[2-[acetyl(amino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140934814
[2-[amino(2-methylbutanoyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221068
[(2S,5R)-2-[amino-[3-(methylamino)cyclobutanecarbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221409
[(2S,5R)-2-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427031
[(2S,5S)-2-[methyl(piperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 122196755
[(2S,5R)-2-[amino-(3-aminocyclobutanecarbonyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221216
[(2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90320574
[2-[amino-(1,1-dioxothian-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140934817
[(2S,5R)-2-[amino-(2,2,2-trifluoroacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140934836
[(2S,5R)-2-[amino-(1-methylpyrrolidine-2-carbonyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 160892506
[2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140934784
[(2S,5R)-2-[amino-[3-(dimethylamino)propanoyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 158863830

Frequently Asked Questions

What is the IUPAC name of sodium [2-methylpropanoyl-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]azanide?
The IUPAC name of sodium [2-methylpropanoyl-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]azanide (CID 141453277) is sodium [2-methylpropanoyl-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]azanide.
What is the SMILES notation for sodium [2-methylpropanoyl-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]azanide?
The canonical SMILES for sodium [2-methylpropanoyl-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]azanide is CC(C)C(=O)N([NH-])C(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.[Na+].
What is the InChIKey of sodium [2-methylpropanoyl-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]azanide?
The InChIKey is VESADXIASYBLQO-WLYNEOFISA-N. The full InChI is InChI=1S/C11H17N4O7S.Na/c1-6(2)9(16)14(12)10(17)8-4-3-7-5-13(8)11(18)15(7)22-23(19,20)21;/h6-8,12H,3-5H2,1-2H3,(H,19,20,21);/q-1;+1/t7-,8+;/m1./s1.
What are the key properties of sodium [2-methylpropanoyl-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]azanide?
sodium [2-methylpropanoyl-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]azanide has a molecular weight of 372.34 g/mol, XLogP of -3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-methylpropanoyl-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]azanide is sourced from PubChem (CID 141453277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).