3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid

C9H13NO4S — CID 43638374

IUPAC3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
SMILESCCN1C(=O)CC(SCCC(=O)O)C1=O
InChIInChI=1S/C9H13NO4S/c1-2-10-7(11)5-6(9(10)14)15-4-3-8(12)13/h6H,2-5H2,1H3,(H,12,13)
InChIKeyWPBJMZWRSTWGSI-UHFFFAOYSA-N
MW231.27 g/mol
LogP0.34
Rot. Bonds5

About 3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid

3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid (PubChem CID 43638374) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is 3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
PubChem CID43638374
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
SMILESCCN1C(=O)CC(SCCC(=O)O)C1=O
InChIInChI=1S/C9H13NO4S/c1-2-10-7(11)5-6(9(10)14)15-4-3-8(12)13/h6H,2-5H2,1H3,(H,12,13)
InChIKeyWPBJMZWRSTWGSI-UHFFFAOYSA-N
XLogP0.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid (CID 43638374) is 3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid is CCN1C(=O)CC(SCCC(=O)O)C1=O.
What is the InChIKey of 3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The InChIKey is WPBJMZWRSTWGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-2-10-7(11)5-6(9(10)14)15-4-3-8(12)13/h6H,2-5H2,1H3,(H,12,13).
What are the key properties of 3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid has a molecular weight of 231.27 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid is sourced from PubChem (CID 43638374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).