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

C13H19N5O8S — CID 161390982

IUPAC3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid
SMILESCCN1CCN(C(=O)N(C(=O)[C@@H](C)N)C2CN(S(=O)(=O)O)C2=O)C(=O)C1=O
InChIInChI=1S/C13H19N5O8S/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)/t7-,8?/m1/s1
InChIKeySHAUIZVAZMTBFU-GVHYBUMESA-N
MW405.39 g/mol
LogP-3.01
Rot. Bonds4

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

3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid (PubChem CID 161390982) has the molecular formula C13H19N5O8S and a molecular weight of 405.39 g/mol. Its IUPAC name is 3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid
PubChem CID161390982
Molecular FormulaC13H19N5O8S
Molecular Weight405.39 g/mol
Exact Mass405.10
IUPAC Name3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid
SMILESCCN1CCN(C(=O)N(C(=O)[C@@H](C)N)C2CN(S(=O)(=O)O)C2=O)C(=O)C1=O
InChIInChI=1S/C13H19N5O8S/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)/t7-,8?/m1/s1
InChIKeySHAUIZVAZMTBFU-GVHYBUMESA-N
XLogP-3.01
TPSA178.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 5-3.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

3-[[2-(3-Acetyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 21244964
[(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
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-[[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-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate
CID 161390981
Sodium;3-[[2-(3-acetyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride
CID 173396292
Sodium;3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride
CID 173435096
Sodium;3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid;hydride
CID 173440165
N-(cyclopropylcarbamoyl)-2-[4-(diethylsulfamoyl)piperazin-1-yl]propanamide
CID 17555815

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid?
The IUPAC name of 3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid (CID 161390982) is 3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for 3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid?
The canonical SMILES for 3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid is CCN1CCN(C(=O)N(C(=O)[C@@H](C)N)C2CN(S(=O)(=O)O)C2=O)C(=O)C1=O.
What is the InChIKey of 3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid?
The InChIKey is SHAUIZVAZMTBFU-GVHYBUMESA-N. The full InChI is InChI=1S/C13H19N5O8S/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)/t7-,8?/m1/s1.
What are the key properties of 3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid?
3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid has a molecular weight of 405.39 g/mol, XLogP of -3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 161390982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).