sodium 3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate

C13H18N5NaO8S — CID 161390981

IUPACsodium 3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate
SMILESCCN1CCN(C(=O)N(C(=O)[C@@H](C)N)C2CN(S(=O)(=O)[O-])C2=O)C(=O)C1=O.[Na+]
InChIInChI=1S/C13H19N5O8S.Na/c1-3-15-4-5-16(12(22)11(15)21)13(23)18(9(19)7(2)14)8-6-17(10(8)20)27(24,25)26;/h7-8H,3-6,14H2,1-2H3,(H,24,25,26);/q;+1/p-1/t7-,8?;/m1./s1
InChIKeyVSZFPGRUGCXUNA-PGMKYVDRSA-M
MW427.37 g/mol
LogP-6.35
Rot. Bonds4

About sodium 3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate

sodium 3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate (PubChem CID 161390981) has the molecular formula C13H18N5NaO8S and a molecular weight of 427.37 g/mol. Its IUPAC name is sodium 3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate
PubChem CID161390981
Molecular FormulaC13H18N5NaO8S
Molecular Weight427.37 g/mol
Exact Mass427.08
IUPAC Namesodium 3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate
SMILESCCN1CCN(C(=O)N(C(=O)[C@@H](C)N)C2CN(S(=O)(=O)[O-])C2=O)C(=O)C1=O.[Na+]
InChIInChI=1S/C13H19N5O8S.Na/c1-3-15-4-5-16(12(22)11(15)21)13(23)18(9(19)7(2)14)8-6-17(10(8)20)27(24,25)26;/h7-8H,3-6,14H2,1-2H3,(H,24,25,26);/q;+1/p-1/t7-,8?;/m1./s1
InChIKeyVSZFPGRUGCXUNA-PGMKYVDRSA-M
XLogP-6.35
TPSA181.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 5-6.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze sodium 3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

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
[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-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonate
CID 70391651
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]-4-methylsulfanylbutanoyl]amino]-2-oxoazetidine-1-sulfonate
CID 70553442
Sodium 3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate
CID 70554585
sodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate
CID 70580797
sodium 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate
CID 159211434
sodium (2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonate
CID 159691013
Sodium;3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride
CID 173435096

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate?
The IUPAC name of sodium 3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate (CID 161390981) is sodium 3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate.
What is the SMILES notation for sodium 3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate?
The canonical SMILES for sodium 3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate is CCN1CCN(C(=O)N(C(=O)[C@@H](C)N)C2CN(S(=O)(=O)[O-])C2=O)C(=O)C1=O.[Na+].
What is the InChIKey of sodium 3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate?
The InChIKey is VSZFPGRUGCXUNA-PGMKYVDRSA-M. The full InChI is InChI=1S/C13H19N5O8S.Na/c1-3-15-4-5-16(12(22)11(15)21)13(23)18(9(19)7(2)14)8-6-17(10(8)20)27(24,25)26;/h7-8H,3-6,14H2,1-2H3,(H,24,25,26);/q;+1/p-1/t7-,8?;/m1./s1.
What are the key properties of sodium 3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate?
sodium 3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate has a molecular weight of 427.37 g/mol, XLogP of -6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate is sourced from PubChem (CID 161390981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).