2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfonylbutanoic acid

C9H13NO6S — CID 18071761

IUPAC2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C9H13NO6S/c1-17(15,16)5-4-6(9(13)14)10-7(11)2-3-8(10)12/h6H,2-5H2,1H3,(H,13,14)
InChIKeyPULMXVKMTWKFDS-UHFFFAOYSA-N
MW263.27 g/mol
LogP-0.98
Rot. Bonds5

About 2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfonylbutanoic acid

2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfonylbutanoic acid (PubChem CID 18071761) has the molecular formula C9H13NO6S and a molecular weight of 263.27 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfonylbutanoic acid
PubChem CID18071761
Molecular FormulaC9H13NO6S
Molecular Weight263.27 g/mol
Exact Mass263.05
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C9H13NO6S/c1-17(15,16)5-4-6(9(13)14)10-7(11)2-3-8(10)12/h6H,2-5H2,1H3,(H,13,14)
InChIKeyPULMXVKMTWKFDS-UHFFFAOYSA-N
XLogP-0.98
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfonylbutanoic 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 2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfonylbutanoic acid (CID 18071761) is 2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfonylbutanoic acid is CS(=O)(=O)CCC(C(=O)O)N1C(=O)CCC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfonylbutanoic acid?
The InChIKey is PULMXVKMTWKFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO6S/c1-17(15,16)5-4-6(9(13)14)10-7(11)2-3-8(10)12/h6H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfonylbutanoic acid?
2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfonylbutanoic acid has a molecular weight of 263.27 g/mol, XLogP of -0.98, 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)-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 18071761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).