4-[(2-methyl-2-methylsulfonylpropanoyl)amino]cyclopent-2-ene-1-carboxylic acid

C11H17NO5S — CID 79209109

IUPAC4-[(2-methyl-2-methylsulfonylpropanoyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C=CC(C(=O)O)C1)S(C)(=O)=O
InChIInChI=1S/C11H17NO5S/c1-11(2,18(3,16)17)10(15)12-8-5-4-7(6-8)9(13)14/h4-5,7-8H,6H2,1-3H3,(H,12,15)(H,13,14)
InChIKeyBQKGVUBXLFWEKM-UHFFFAOYSA-N
MW275.33 g/mol
LogP-0.04
Rot. Bonds4

About 4-[(2-methyl-2-methylsulfonylpropanoyl)amino]cyclopent-2-ene-1-carboxylic acid

4-[(2-methyl-2-methylsulfonylpropanoyl)amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79209109) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is 4-[(2-methyl-2-methylsulfonylpropanoyl)amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methyl-2-methylsulfonylpropanoyl)amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79209109
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Name4-[(2-methyl-2-methylsulfonylpropanoyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C=CC(C(=O)O)C1)S(C)(=O)=O
InChIInChI=1S/C11H17NO5S/c1-11(2,18(3,16)17)10(15)12-8-5-4-7(6-8)9(13)14/h4-5,7-8H,6H2,1-3H3,(H,12,15)(H,13,14)
InChIKeyBQKGVUBXLFWEKM-UHFFFAOYSA-N
XLogP-0.04
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(2-methyl-2-methylsulfonylpropanoyl)amino]cyclopent-2-ene-1-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 4-[(2-methyl-2-methylsulfonylpropanoyl)amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(2-methyl-2-methylsulfonylpropanoyl)amino]cyclopent-2-ene-1-carboxylic acid (CID 79209109) is 4-[(2-methyl-2-methylsulfonylpropanoyl)amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(2-methyl-2-methylsulfonylpropanoyl)amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(2-methyl-2-methylsulfonylpropanoyl)amino]cyclopent-2-ene-1-carboxylic acid is CC(C)(C(=O)NC1C=CC(C(=O)O)C1)S(C)(=O)=O.
What is the InChIKey of 4-[(2-methyl-2-methylsulfonylpropanoyl)amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is BQKGVUBXLFWEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S/c1-11(2,18(3,16)17)10(15)12-8-5-4-7(6-8)9(13)14/h4-5,7-8H,6H2,1-3H3,(H,12,15)(H,13,14).
What are the key properties of 4-[(2-methyl-2-methylsulfonylpropanoyl)amino]cyclopent-2-ene-1-carboxylic acid?
4-[(2-methyl-2-methylsulfonylpropanoyl)amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-2-methylsulfonylpropanoyl)amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79209109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).