3,3-dimethylbutyl-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]carbamic acid

C16H28N4O9S — CID 118073928

IUPAC3,3-dimethylbutyl-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]carbamic acid
SMILESCC(C)(C)CCN(CCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C(=O)O
InChIInChI=1S/C16H28N4O9S/c1-16(2,3)6-7-18(15(23)24)8-9-28-17-13(21)12-5-4-11-10-19(12)14(22)20(11)29-30(25,26)27/h11-12H,4-10H2,1-3H3,(H,17,21)(H,23,24)(H,25,26,27)/t11-,12+/m1/s1
InChIKeyKKSSRWAYXOXYFH-NEPJUHHUSA-N
MW452.49 g/mol
LogP0.45
Rot. Bonds9

About 3,3-dimethylbutyl-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]carbamic acid

3,3-dimethylbutyl-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]carbamic acid (PubChem CID 118073928) has the molecular formula C16H28N4O9S and a molecular weight of 452.49 g/mol. Its IUPAC name is 3,3-dimethylbutyl-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]carbamic acid.

Molecular Properties

Compound Name3,3-dimethylbutyl-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]carbamic acid
PubChem CID118073928
Molecular FormulaC16H28N4O9S
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC Name3,3-dimethylbutyl-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]carbamic acid
SMILESCC(C)(C)CCN(CCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C(=O)O
InChIInChI=1S/C16H28N4O9S/c1-16(2,3)6-7-18(15(23)24)8-9-28-17-13(21)12-5-4-11-10-19(12)14(22)20(11)29-30(25,26)27/h11-12H,4-10H2,1-3H3,(H,17,21)(H,23,24)(H,25,26,27)/t11-,12+/m1/s1
InChIKeyKKSSRWAYXOXYFH-NEPJUHHUSA-N
XLogP0.45
TPSA166.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,3-dimethylbutyl-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]carbamic acid with MolForge

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Related Compounds

[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(propoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 162009021
[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
[(2S)-2-[2-(2-methylpropylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 118086815
[(2S,5R)-7-oxo-2-[[(3R)-piperidin-3-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90045226
[(2S)-7-oxo-2-[[(3R)-piperidin-3-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 122549862
[(2R,5S)-2-(cyclobutyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724821
[(2S,5R)-2-[[3-methyl-2-(methylamino)butoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86268925
[2-[2-(5-aminotetrazol-1-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 129117422
[(2S)-2-[(2,2-dimethylpropanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90228549
tetrabutylazanium;N-[3,4,4-trimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate
CID 118073923
[(2S,5R)-2-[2-(azetidin-3-yloxy)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(2-cyclohexyloxyethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-pyrrolidin-3-yloxyethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 160519690

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]carbamic acid?
The IUPAC name of 3,3-dimethylbutyl-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]carbamic acid (CID 118073928) is 3,3-dimethylbutyl-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]carbamic acid.
What is the SMILES notation for 3,3-dimethylbutyl-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]carbamic acid?
The canonical SMILES for 3,3-dimethylbutyl-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]carbamic acid is CC(C)(C)CCN(CCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C(=O)O.
What is the InChIKey of 3,3-dimethylbutyl-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]carbamic acid?
The InChIKey is KKSSRWAYXOXYFH-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H28N4O9S/c1-16(2,3)6-7-18(15(23)24)8-9-28-17-13(21)12-5-4-11-10-19(12)14(22)20(11)29-30(25,26)27/h11-12H,4-10H2,1-3H3,(H,17,21)(H,23,24)(H,25,26,27)/t11-,12+/m1/s1.
What are the key properties of 3,3-dimethylbutyl-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]carbamic acid?
3,3-dimethylbutyl-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]carbamic acid has a molecular weight of 452.49 g/mol, XLogP of 0.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]carbamic acid is sourced from PubChem (CID 118073928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).