2-(2,5-dioxopyrrolidin-1-yl)-3-(pyridin-2-yldisulfanyl)-2-sulfopropanoic acid

C12H12N2O7S3 — CID 172700614

IUPAC2-(2,5-dioxopyrrolidin-1-yl)-3-(pyridin-2-yldisulfanyl)-2-sulfopropanoic acid
SMILESO=C1CCC(=O)N1C(CSSc1ccccn1)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H12N2O7S3/c15-9-4-5-10(16)14(9)12(11(17)18,24(19,20)21)7-22-23-8-3-1-2-6-13-8/h1-3,6H,4-5,7H2,(H,17,18)(H,19,20,21)
InChIKeyCXJRHRUDOIGDBU-UHFFFAOYSA-N
MW392.44 g/mol
LogP0.64
Rot. Bonds7

About 2-(2,5-dioxopyrrolidin-1-yl)-3-(pyridin-2-yldisulfanyl)-2-sulfopropanoic acid

2-(2,5-dioxopyrrolidin-1-yl)-3-(pyridin-2-yldisulfanyl)-2-sulfopropanoic acid (PubChem CID 172700614) has the molecular formula C12H12N2O7S3 and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)-3-(pyridin-2-yldisulfanyl)-2-sulfopropanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)-3-(pyridin-2-yldisulfanyl)-2-sulfopropanoic acid
PubChem CID172700614
Molecular FormulaC12H12N2O7S3
Molecular Weight392.44 g/mol
Exact Mass391.98
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)-3-(pyridin-2-yldisulfanyl)-2-sulfopropanoic acid
SMILESO=C1CCC(=O)N1C(CSSc1ccccn1)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H12N2O7S3/c15-9-4-5-10(16)14(9)12(11(17)18,24(19,20)21)7-22-23-8-3-1-2-6-13-8/h1-3,6H,4-5,7H2,(H,17,18)(H,19,20,21)
InChIKeyCXJRHRUDOIGDBU-UHFFFAOYSA-N
XLogP0.64
TPSA141.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
CID 158024967
1-(pyridin-2-yldisulfanyl)propan-2-one
CID 88565959
(2,5-dioxopyrrolidin-1-yl) 2-[2-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate
CID 87783819
2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]ethanesulfonic acid
CID 87328601
(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(pyridin-2-yldisulfanyl)propylsulfonyl]propylsulfonyl]propanoate
CID 90185799
(2,5-dioxopyrrolidin-1-yl) 2-[(pyridin-2-yldisulfanyl)methyl]benzoate
CID 87286460
3,3-dimethyl-1-(pyridin-2-yldisulfanyl)butan-2-one;ethene
CID 158904952
1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid;hydrazine;1-hydrazinyl-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
CID 157347083
sodium;1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonate;1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid;methane;vanadium
CID 160722095
1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
CID 130281860
(2R)-3-(pyridin-2-yldisulfanyl)propane-1,2-diol
CID 125489143
2-amino-2-cyclopropyl-3-pyridin-2-ylsulfanylpropanoic acid
CID 63917690

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-3-(pyridin-2-yldisulfanyl)-2-sulfopropanoic acid?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-3-(pyridin-2-yldisulfanyl)-2-sulfopropanoic acid (CID 172700614) is 2-(2,5-dioxopyrrolidin-1-yl)-3-(pyridin-2-yldisulfanyl)-2-sulfopropanoic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)-3-(pyridin-2-yldisulfanyl)-2-sulfopropanoic acid?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)-3-(pyridin-2-yldisulfanyl)-2-sulfopropanoic acid is O=C1CCC(=O)N1C(CSSc1ccccn1)(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)-3-(pyridin-2-yldisulfanyl)-2-sulfopropanoic acid?
The InChIKey is CXJRHRUDOIGDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O7S3/c15-9-4-5-10(16)14(9)12(11(17)18,24(19,20)21)7-22-23-8-3-1-2-6-13-8/h1-3,6H,4-5,7H2,(H,17,18)(H,19,20,21).
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)-3-(pyridin-2-yldisulfanyl)-2-sulfopropanoic acid?
2-(2,5-dioxopyrrolidin-1-yl)-3-(pyridin-2-yldisulfanyl)-2-sulfopropanoic acid has a molecular weight of 392.44 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-1-yl)-3-(pyridin-2-yldisulfanyl)-2-sulfopropanoic acid is sourced from PubChem (CID 172700614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).