2-(2,5-dioxopyrrolidin-1-yl)-3-(methyldisulfanyl)propanoic acid

C8H11NO4S2 — CID 22494793

IUPAC2-(2,5-dioxopyrrolidin-1-yl)-3-(methyldisulfanyl)propanoic acid
SMILESCSSCC(C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C8H11NO4S2/c1-14-15-4-5(8(12)13)9-6(10)2-3-7(9)11/h5H,2-4H2,1H3,(H,12,13)
InChIKeyNSDYXAPLCBGVES-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.60
Rot. Bonds5

About 2-(2,5-dioxopyrrolidin-1-yl)-3-(methyldisulfanyl)propanoic acid

2-(2,5-dioxopyrrolidin-1-yl)-3-(methyldisulfanyl)propanoic acid (PubChem CID 22494793) has the molecular formula C8H11NO4S2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)-3-(methyldisulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)-3-(methyldisulfanyl)propanoic acid
PubChem CID22494793
Molecular FormulaC8H11NO4S2
Molecular Weight249.31 g/mol
Exact Mass249.01
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)-3-(methyldisulfanyl)propanoic acid
SMILESCSSCC(C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C8H11NO4S2/c1-14-15-4-5(8(12)13)9-6(10)2-3-7(9)11/h5H,2-4H2,1H3,(H,12,13)
InChIKeyNSDYXAPLCBGVES-UHFFFAOYSA-N
XLogP0.60
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-3-(methyldisulfanyl)propanoic acid?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-3-(methyldisulfanyl)propanoic acid (CID 22494793) is 2-(2,5-dioxopyrrolidin-1-yl)-3-(methyldisulfanyl)propanoic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)-3-(methyldisulfanyl)propanoic acid?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)-3-(methyldisulfanyl)propanoic acid is CSSCC(C(=O)O)N1C(=O)CCC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)-3-(methyldisulfanyl)propanoic acid?
The InChIKey is NSDYXAPLCBGVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S2/c1-14-15-4-5(8(12)13)9-6(10)2-3-7(9)11/h5H,2-4H2,1H3,(H,12,13).
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)-3-(methyldisulfanyl)propanoic acid?
2-(2,5-dioxopyrrolidin-1-yl)-3-(methyldisulfanyl)propanoic acid has a molecular weight of 249.31 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-1-yl)-3-(methyldisulfanyl)propanoic acid is sourced from PubChem (CID 22494793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).