1-(2-methyl-3-sulfanylpropanoyl)-5-oxopyrrolidine-2-carboxylic acid

C9H13NO4S — CID 23330158

IUPAC1-(2-methyl-3-sulfanylpropanoyl)-5-oxopyrrolidine-2-carboxylic acid
SMILESCC(CS)C(=O)N1C(=O)CCC1C(=O)O
InChIInChI=1S/C9H13NO4S/c1-5(4-15)8(12)10-6(9(13)14)2-3-7(10)11/h5-6,15H,2-4H2,1H3,(H,13,14)
InChIKeyORFGPZNJDHOWLV-UHFFFAOYSA-N
MW231.27 g/mol
LogP0.15
Rot. Bonds3

About 1-(2-methyl-3-sulfanylpropanoyl)-5-oxopyrrolidine-2-carboxylic acid

1-(2-methyl-3-sulfanylpropanoyl)-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 23330158) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is 1-(2-methyl-3-sulfanylpropanoyl)-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methyl-3-sulfanylpropanoyl)-5-oxopyrrolidine-2-carboxylic acid
PubChem CID23330158
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name1-(2-methyl-3-sulfanylpropanoyl)-5-oxopyrrolidine-2-carboxylic acid
SMILESCC(CS)C(=O)N1C(=O)CCC1C(=O)O
InChIInChI=1S/C9H13NO4S/c1-5(4-15)8(12)10-6(9(13)14)2-3-7(10)11/h5-6,15H,2-4H2,1H3,(H,13,14)
InChIKeyORFGPZNJDHOWLV-UHFFFAOYSA-N
XLogP0.15
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(2-methyl-3-sulfanylpropanoyl)-5-oxopyrrolidine-2-carboxylic 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 1-(2-methyl-3-sulfanylpropanoyl)-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-methyl-3-sulfanylpropanoyl)-5-oxopyrrolidine-2-carboxylic acid (CID 23330158) is 1-(2-methyl-3-sulfanylpropanoyl)-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-methyl-3-sulfanylpropanoyl)-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-methyl-3-sulfanylpropanoyl)-5-oxopyrrolidine-2-carboxylic acid is CC(CS)C(=O)N1C(=O)CCC1C(=O)O.
What is the InChIKey of 1-(2-methyl-3-sulfanylpropanoyl)-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is ORFGPZNJDHOWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-5(4-15)8(12)10-6(9(13)14)2-3-7(10)11/h5-6,15H,2-4H2,1H3,(H,13,14).
What are the key properties of 1-(2-methyl-3-sulfanylpropanoyl)-5-oxopyrrolidine-2-carboxylic acid?
1-(2-methyl-3-sulfanylpropanoyl)-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 231.27 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-sulfanylpropanoyl)-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23330158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).