3-(2-ethylsulfonylanilino)-2-methyl-3-oxopropanoic acid

C12H15NO5S — CID 114898053

IUPAC3-(2-ethylsulfonylanilino)-2-methyl-3-oxopropanoic acid
SMILESCCS(=O)(=O)c1ccccc1NC(=O)C(C)C(=O)O
InChIInChI=1S/C12H15NO5S/c1-3-19(17,18)10-7-5-4-6-9(10)13-11(14)8(2)12(15)16/h4-8H,3H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyZLCAGBSFKJWIQW-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.14
Rot. Bonds5

About 3-(2-ethylsulfonylanilino)-2-methyl-3-oxopropanoic acid

3-(2-ethylsulfonylanilino)-2-methyl-3-oxopropanoic acid (PubChem CID 114898053) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-(2-ethylsulfonylanilino)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-ethylsulfonylanilino)-2-methyl-3-oxopropanoic acid
PubChem CID114898053
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name3-(2-ethylsulfonylanilino)-2-methyl-3-oxopropanoic acid
SMILESCCS(=O)(=O)c1ccccc1NC(=O)C(C)C(=O)O
InChIInChI=1S/C12H15NO5S/c1-3-19(17,18)10-7-5-4-6-9(10)13-11(14)8(2)12(15)16/h4-8H,3H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyZLCAGBSFKJWIQW-UHFFFAOYSA-N
XLogP1.14
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-(2-ethylsulfonylanilino)-2-methyl-3-oxopropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-methyl-3-oxo-3-(2-sulfamoylanilino)propanoic acid
CID 114898170
2-bromo-N-(2-ethylsulfonylphenyl)butanamide
CID 62856138
2-amino-N-(2-ethylsulfonylphenyl)-3,3-dimethylbutanamide
CID 76892969
2-methyl-3-oxo-3-[2-(propylamino)anilino]propanoic acid
CID 122065819
(E)-4-(2-ethylsulfonylanilino)-4-oxobut-2-enoic acid
CID 54868479
2-(2-ethylsulfonylanilino)-N-methylpropanamide
CID 54950934
3-[2-(diethylaminomethyl)anilino]-2-methyl-3-oxopropanoic acid
CID 114898009
2-[(2-sulfamoylphenyl)carbamoyl]butanoic acid
CID 91215602
(2R)-2-[(2-ethylsulfonylbenzoyl)amino]propanoic acid
CID 54991408
2-ethylsulfonyl-N-(3-methylbutan-2-yl)aniline
CID 43453587
2-(2-bromo-4-methylphenoxy)-N-(2-ethylsulfonylphenyl)propanamide
CID 55778334
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307903

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfonylanilino)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(2-ethylsulfonylanilino)-2-methyl-3-oxopropanoic acid (CID 114898053) is 3-(2-ethylsulfonylanilino)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-ethylsulfonylanilino)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(2-ethylsulfonylanilino)-2-methyl-3-oxopropanoic acid is CCS(=O)(=O)c1ccccc1NC(=O)C(C)C(=O)O.
What is the InChIKey of 3-(2-ethylsulfonylanilino)-2-methyl-3-oxopropanoic acid?
The InChIKey is ZLCAGBSFKJWIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-3-19(17,18)10-7-5-4-6-9(10)13-11(14)8(2)12(15)16/h4-8H,3H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-(2-ethylsulfonylanilino)-2-methyl-3-oxopropanoic acid?
3-(2-ethylsulfonylanilino)-2-methyl-3-oxopropanoic acid has a molecular weight of 285.32 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfonylanilino)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114898053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).