[2-[amino(2-methylbutanoyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C12H20N4O7S — CID 90221068

IUPAC[2-[amino(2-methylbutanoyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCCC(C)C(=O)N(N)C(=O)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H20N4O7S/c1-3-7(2)10(17)15(13)11(18)9-5-4-8-6-14(9)12(19)16(8)23-24(20,21)22/h7-9H,3-6,13H2,1-2H3,(H,20,21,22)
InChIKeyDLGYPZROFZSQGM-UHFFFAOYSA-N
MW364.38 g/mol
LogP-0.74
Rot. Bonds5

About [2-[amino(2-methylbutanoyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[2-[amino(2-methylbutanoyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 90221068) has the molecular formula C12H20N4O7S and a molecular weight of 364.38 g/mol. Its IUPAC name is [2-[amino(2-methylbutanoyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[amino(2-methylbutanoyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID90221068
Molecular FormulaC12H20N4O7S
Molecular Weight364.38 g/mol
Exact Mass364.11
IUPAC Name[2-[amino(2-methylbutanoyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCCC(C)C(=O)N(N)C(=O)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H20N4O7S/c1-3-7(2)10(17)15(13)11(18)9-5-4-8-6-14(9)12(19)16(8)23-24(20,21)22/h7-9H,3-6,13H2,1-2H3,(H,20,21,22)
InChIKeyDLGYPZROFZSQGM-UHFFFAOYSA-N
XLogP-0.74
TPSA150.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[amino(2-methylbutanoyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [2-[amino(2-methylbutanoyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 90221068) is [2-[amino(2-methylbutanoyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-[amino(2-methylbutanoyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [2-[amino(2-methylbutanoyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CCC(C)C(=O)N(N)C(=O)C1CCC2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [2-[amino(2-methylbutanoyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is DLGYPZROFZSQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O7S/c1-3-7(2)10(17)15(13)11(18)9-5-4-8-6-14(9)12(19)16(8)23-24(20,21)22/h7-9H,3-6,13H2,1-2H3,(H,20,21,22).
What are the key properties of [2-[amino(2-methylbutanoyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[2-[amino(2-methylbutanoyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 364.38 g/mol, XLogP of -0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[amino(2-methylbutanoyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 90221068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).