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

C13H18N5NaO8S — CID 70580797

IUPACsodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate
SMILESCCN1CCN(C(=O)N[C@H](C)C(=O)NC2CN(S(=O)(=O)[O-])C2=O)C(=O)C1=O.[Na+]
InChIInChI=1S/C13H19N5O8S.Na/c1-3-16-4-5-17(12(22)11(16)21)13(23)14-7(2)9(19)15-8-6-18(10(8)20)27(24,25)26;/h7-8H,3-6H2,1-2H3,(H,14,23)(H,15,19)(H,24,25,26);/q;+1/p-1/t7-,8?;/m1./s1
InChIKeyXQBLYPKFVVSLLU-PGMKYVDRSA-M
MW427.37 g/mol
LogP-6.43
Rot. Bonds5

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

sodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate (PubChem CID 70580797) has the molecular formula C13H18N5NaO8S and a molecular weight of 427.37 g/mol. Its IUPAC name is sodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate
PubChem CID70580797
Molecular FormulaC13H18N5NaO8S
Molecular Weight427.37 g/mol
Exact Mass427.08
IUPAC Namesodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate
SMILESCCN1CCN(C(=O)N[C@H](C)C(=O)NC2CN(S(=O)(=O)[O-])C2=O)C(=O)C1=O.[Na+]
InChIInChI=1S/C13H19N5O8S.Na/c1-3-16-4-5-17(12(22)11(16)21)13(23)14-7(2)9(19)15-8-6-18(10(8)20)27(24,25)26;/h7-8H,3-6H2,1-2H3,(H,14,23)(H,15,19)(H,24,25,26);/q;+1/p-1/t7-,8?;/m1./s1
InChIKeyXQBLYPKFVVSLLU-PGMKYVDRSA-M
XLogP-6.43
TPSA176.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 5-6.43
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'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate?
The IUPAC name of sodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate (CID 70580797) is sodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate.
What is the SMILES notation for sodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate?
The canonical SMILES for sodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate is CCN1CCN(C(=O)N[C@H](C)C(=O)NC2CN(S(=O)(=O)[O-])C2=O)C(=O)C1=O.[Na+].
What is the InChIKey of sodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate?
The InChIKey is XQBLYPKFVVSLLU-PGMKYVDRSA-M. The full InChI is InChI=1S/C13H19N5O8S.Na/c1-3-16-4-5-17(12(22)11(16)21)13(23)14-7(2)9(19)15-8-6-18(10(8)20)27(24,25)26;/h7-8H,3-6H2,1-2H3,(H,14,23)(H,15,19)(H,24,25,26);/q;+1/p-1/t7-,8?;/m1./s1.
What are the key properties of sodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate?
sodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate has a molecular weight of 427.37 g/mol, XLogP of -6.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate is sourced from PubChem (CID 70580797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).