[(2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C11H19N5O7S — CID 90320574

IUPAC[(2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESC[C@H](N)C(=O)N(C)NC(=O)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H19N5O7S/c1-6(12)10(18)14(2)13-9(17)8-4-3-7-5-15(8)11(19)16(7)23-24(20,21)22/h6-8H,3-5,12H2,1-2H3,(H,13,17)(H,20,21,22)/t6-,7?,8-/m0/s1
InChIKeyQOHIACOAPYYOLU-PPSBICQBSA-N
MW365.37 g/mol
LogP-2.17
Rot. Bonds4

About [(2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 90320574) has the molecular formula C11H19N5O7S and a molecular weight of 365.37 g/mol. Its IUPAC name is [(2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID90320574
Molecular FormulaC11H19N5O7S
Molecular Weight365.37 g/mol
Exact Mass365.10
IUPAC Name[(2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESC[C@H](N)C(=O)N(C)NC(=O)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H19N5O7S/c1-6(12)10(18)14(2)13-9(17)8-4-3-7-5-15(8)11(19)16(7)23-24(20,21)22/h6-8H,3-5,12H2,1-2H3,(H,13,17)(H,20,21,22)/t6-,7?,8-/m0/s1
InChIKeyQOHIACOAPYYOLU-PPSBICQBSA-N
XLogP-2.17
TPSA162.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 5-2.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

[(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78426887
[(2S,5R)-2-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427031
[2-[[2-(dimethylamino)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140696516
CID 161036742
CID 161036742
[2-[[4-(dimethylamino)cyclohexyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140619789
[(2S,5R)-2-[[[3-(dimethylamino)cyclobutanecarbonyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(3-ethylcyclobutanecarbonyl)-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 160962096
[(2R,5S)-2-(cyclobutyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724821
[(2S,5S)-7-oxo-2-(propylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174031772
[(2S,5R)-2-[[3-methyl-2-(methylamino)butoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86268925
sodium [2-methylpropanoyl-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]azanide
CID 141453277
[2-[amino(2-methylbutanoyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221068
[(2S)-2-[2-(2-methylpropylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 118086815

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 90320574) is [(2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is C[C@H](N)C(=O)N(C)NC(=O)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is QOHIACOAPYYOLU-PPSBICQBSA-N. The full InChI is InChI=1S/C11H19N5O7S/c1-6(12)10(18)14(2)13-9(17)8-4-3-7-5-15(8)11(19)16(7)23-24(20,21)22/h6-8H,3-5,12H2,1-2H3,(H,13,17)(H,20,21,22)/t6-,7?,8-/m0/s1.
What are the key properties of [(2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 365.37 g/mol, XLogP of -2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 90320574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).