1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid

C13H16N2O7S3 — CID 130281860

IUPAC1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
SMILESO=C(ON1C(=O)CCC1O)C(CCSSc1ccccn1)S(=O)(=O)O
InChIInChI=1S/C13H16N2O7S3/c16-11-4-5-12(17)15(11)22-13(18)9(25(19,20)21)6-8-23-24-10-3-1-2-7-14-10/h1-3,7,9,11,16H,4-6,8H2,(H,19,20,21)
InChIKeyKVLOPYDCHBXKTN-UHFFFAOYSA-N
MW408.48 g/mol
LogP0.87
Rot. Bonds8

About 1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid

1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid (PubChem CID 130281860) has the molecular formula C13H16N2O7S3 and a molecular weight of 408.48 g/mol. Its IUPAC name is 1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid.

Molecular Properties

Compound Name1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
PubChem CID130281860
Molecular FormulaC13H16N2O7S3
Molecular Weight408.48 g/mol
Exact Mass408.01
IUPAC Name1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
SMILESO=C(ON1C(=O)CCC1O)C(CCSSc1ccccn1)S(=O)(=O)O
InChIInChI=1S/C13H16N2O7S3/c16-11-4-5-12(17)15(11)22-13(18)9(25(19,20)21)6-8-23-24-10-3-1-2-7-14-10/h1-3,7,9,11,16H,4-6,8H2,(H,19,20,21)
InChIKeyKVLOPYDCHBXKTN-UHFFFAOYSA-N
XLogP0.87
TPSA134.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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
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-(2,5-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
1-methoxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
CID 118532718
1-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl-methylamino]-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
CID 123494064
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-(2,5-dioxopyrrolidin-1-yl)-3-(pyridin-2-yldisulfanyl)-2-sulfopropanoic acid
CID 172700614
2-(2,5-dihydroxypyrrol-1-yl)-4-(pyridin-2-yldisulfanyl)butanoic acid
CID 90908564
(2,5-dioxopyrrolidin-1-yl) 2-[2-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate
CID 87783819
(2,5-dioxopyrrolidin-1-yl) 2-[(pyridin-2-yldisulfanyl)methyl]benzoate
CID 87286460
(2,5-dioxopyrrolidin-1-yl) 3-(pyridin-2-yldisulfanyl)propanoate;3-hydroxybutan-2-yl carbamate;3-hydroxybutan-2-yl N-[3-(pyridin-2-yldisulfanyl)propanoyl]carbamate;bis(2-methoxy-N-(2-methoxyethyl)ethanamine)
CID 158532726

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid?
The IUPAC name of 1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid (CID 130281860) is 1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid.
What is the SMILES notation for 1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid?
The canonical SMILES for 1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid is O=C(ON1C(=O)CCC1O)C(CCSSc1ccccn1)S(=O)(=O)O.
What is the InChIKey of 1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid?
The InChIKey is KVLOPYDCHBXKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O7S3/c16-11-4-5-12(17)15(11)22-13(18)9(25(19,20)21)6-8-23-24-10-3-1-2-7-14-10/h1-3,7,9,11,16H,4-6,8H2,(H,19,20,21).
What are the key properties of 1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid?
1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid has a molecular weight of 408.48 g/mol, XLogP of 0.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid is sourced from PubChem (CID 130281860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).