(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[(4-azidophenyl)disulfanyl]propanoate

C13H13N4O5S2+ — CID 122459592

IUPAC(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[(4-azidophenyl)disulfanyl]propanoate
SMILES[N-]=[N+]=Nc1ccc(SSCCC(=O)O[N+]2(O)C(=O)CCC2=O)cc1
InChIInChI=1S/C13H13N4O5S2/c14-16-15-9-1-3-10(4-2-9)24-23-8-7-13(20)22-17(21)11(18)5-6-12(17)19/h1-4,21H,5-8H2/q+1
InChIKeySAWSWHSMXLMUBZ-UHFFFAOYSA-N
MW369.40 g/mol
LogP3.27
Rot. Bonds7

About (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[(4-azidophenyl)disulfanyl]propanoate

(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[(4-azidophenyl)disulfanyl]propanoate (PubChem CID 122459592) has the molecular formula C13H13N4O5S2+ and a molecular weight of 369.40 g/mol. Its IUPAC name is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[(4-azidophenyl)disulfanyl]propanoate.

Molecular Properties

Compound Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[(4-azidophenyl)disulfanyl]propanoate
PubChem CID122459592
Molecular FormulaC13H13N4O5S2+
Molecular Weight369.40 g/mol
Exact Mass369.03
IUPAC Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[(4-azidophenyl)disulfanyl]propanoate
SMILES[N-]=[N+]=Nc1ccc(SSCCC(=O)O[N+]2(O)C(=O)CCC2=O)cc1
InChIInChI=1S/C13H13N4O5S2/c14-16-15-9-1-3-10(4-2-9)24-23-8-7-13(20)22-17(21)11(18)5-6-12(17)19/h1-4,21H,5-8H2/q+1
InChIKeySAWSWHSMXLMUBZ-UHFFFAOYSA-N
XLogP3.27
TPSA129.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[(4-azidophenyl)disulfanyl]propanoate?
The IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[(4-azidophenyl)disulfanyl]propanoate (CID 122459592) is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[(4-azidophenyl)disulfanyl]propanoate.
What is the SMILES notation for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[(4-azidophenyl)disulfanyl]propanoate?
The canonical SMILES for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[(4-azidophenyl)disulfanyl]propanoate is [N-]=[N+]=Nc1ccc(SSCCC(=O)O[N+]2(O)C(=O)CCC2=O)cc1.
What is the InChIKey of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[(4-azidophenyl)disulfanyl]propanoate?
The InChIKey is SAWSWHSMXLMUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N4O5S2/c14-16-15-9-1-3-10(4-2-9)24-23-8-7-13(20)22-17(21)11(18)5-6-12(17)19/h1-4,21H,5-8H2/q+1.
What are the key properties of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[(4-azidophenyl)disulfanyl]propanoate?
(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[(4-azidophenyl)disulfanyl]propanoate has a molecular weight of 369.40 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[(4-azidophenyl)disulfanyl]propanoate is sourced from PubChem (CID 122459592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).