3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid

C10H14N4O7S — CID 70392301

IUPAC3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid
SMILESCCN1CCN(C(=O)NC2CN(S(=O)(=O)O)C2=O)C(=O)C1=O
InChIInChI=1S/C10H14N4O7S/c1-2-12-3-4-13(9(17)8(12)16)10(18)11-6-5-14(7(6)15)22(19,20)21/h6H,2-5H2,1H3,(H,11,18)(H,19,20,21)
InChIKeyUMLZPHMRCZBPRG-UHFFFAOYSA-N
MW334.31 g/mol
LogP-2.60
Rot. Bonds3

About 3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid

3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid (PubChem CID 70392301) has the molecular formula C10H14N4O7S and a molecular weight of 334.31 g/mol. Its IUPAC name is 3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid
PubChem CID70392301
Molecular FormulaC10H14N4O7S
Molecular Weight334.31 g/mol
Exact Mass334.06
IUPAC Name3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid
SMILESCCN1CCN(C(=O)NC2CN(S(=O)(=O)O)C2=O)C(=O)C1=O
InChIInChI=1S/C10H14N4O7S/c1-2-12-3-4-13(9(17)8(12)16)10(18)11-6-5-14(7(6)15)22(19,20)21/h6H,2-5H2,1H3,(H,11,18)(H,19,20,21)
InChIKeyUMLZPHMRCZBPRG-UHFFFAOYSA-N
XLogP-2.60
TPSA144.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 5-2.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-Oxo-3-[[2-(2-oxoimidazolidin-1-yl)acetyl]amino]azetidine-1-sulfonic acid
CID 21244262
3-[[2-(3-Acetyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 21244964
Sodium 3-[[2-(3-acetyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonate
CID 23705649
[(3S)-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]carbamic acid
CID 53908556
[(3S)-1-[[methyl(methylcarbamoyl)sulfamoyl]carbamoyl]-2-oxoazetidin-3-yl]carbamic acid
CID 54200940
[1-[[Methyl(methylcarbamoyl)sulfamoyl]carbamoyl]-2-oxoazetidin-3-yl]carbamic acid
CID 57168498
[1-[(4-Ethyl-2,3-dioxopiperazine-1-carbonyl)sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]carbamic acid
CID 57178976
4-ethyl-2,3-dioxo-N-(2-oxoazetidin-3-yl)piperazine-1-carboxamide
CID 70391006
Sodium 3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate
CID 70392300
sodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate
CID 70580797
sodium 3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate
CID 161390981
Sodium;hydride;2-oxo-3-[[2-(2-oxoimidazolidin-1-yl)acetyl]amino]azetidine-1-sulfonic acid
CID 173396103

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid?
The IUPAC name of 3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid (CID 70392301) is 3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for 3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid?
The canonical SMILES for 3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid is CCN1CCN(C(=O)NC2CN(S(=O)(=O)O)C2=O)C(=O)C1=O.
What is the InChIKey of 3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid?
The InChIKey is UMLZPHMRCZBPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O7S/c1-2-12-3-4-13(9(17)8(12)16)10(18)11-6-5-14(7(6)15)22(19,20)21/h6H,2-5H2,1H3,(H,11,18)(H,19,20,21).
What are the key properties of 3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid?
3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid has a molecular weight of 334.31 g/mol, XLogP of -2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 70392301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).