2-methyl-2-(2-methylsulfonylanilino)butanoic acid

C12H17NO4S — CID 79798877

IUPAC2-methyl-2-(2-methylsulfonylanilino)butanoic acid
SMILESCCC(C)(Nc1ccccc1S(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H17NO4S/c1-4-12(2,11(14)15)13-9-7-5-6-8-10(9)18(3,16)17/h5-8,13H,4H2,1-3H3,(H,14,15)
InChIKeyGXXBOCCPNJRVRW-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.76
Rot. Bonds5

About 2-methyl-2-(2-methylsulfonylanilino)butanoic acid

2-methyl-2-(2-methylsulfonylanilino)butanoic acid (PubChem CID 79798877) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-methyl-2-(2-methylsulfonylanilino)butanoic acid.

Molecular Properties

Compound Name2-methyl-2-(2-methylsulfonylanilino)butanoic acid
PubChem CID79798877
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-methyl-2-(2-methylsulfonylanilino)butanoic acid
SMILESCCC(C)(Nc1ccccc1S(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H17NO4S/c1-4-12(2,11(14)15)13-9-7-5-6-8-10(9)18(3,16)17/h5-8,13H,4H2,1-3H3,(H,14,15)
InChIKeyGXXBOCCPNJRVRW-UHFFFAOYSA-N
XLogP1.76
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-2-(2-methylsulfonylanilino)butanoic 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-2-[2-(propan-2-ylsulfamoyl)anilino]butanoic acid
CID 79790485
2-(2-bromoanilino)-2-methylbutanoic acid
CID 60994535
2-cyclopropyl-2-(2-methylsulfonylanilino)propanoic acid
CID 64668866
2-methyl-2-(2-methylsulfonylanilino)propanamide
CID 61220583
2-ethyl-2-(2-ethylsulfonylanilino)butanoic acid
CID 79806562
2-(2-ethylanilino)-2-methylpentanoic acid
CID 114992150
2-[(2-methylsulfonylanilino)methyl]butanoic acid
CID 65223947
2-(2,6-dimethylanilino)-2-methylbutanoic acid
CID 70558960
2-amino-2-methyl-N-(2-methylsulfonylphenyl)propanamide
CID 61265607
2,2,2-trifluoro-N-(2-methylsulfonylphenyl)acetamide
CID 60707701
3-[(2-methylsulfonylphenyl)sulfamoyl]propanoic acid
CID 43361847
methyl N-(2-methylsulfonylphenyl)carbamate
CID 117062831

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-methylsulfonylanilino)butanoic acid?
The IUPAC name of 2-methyl-2-(2-methylsulfonylanilino)butanoic acid (CID 79798877) is 2-methyl-2-(2-methylsulfonylanilino)butanoic acid.
What is the SMILES notation for 2-methyl-2-(2-methylsulfonylanilino)butanoic acid?
The canonical SMILES for 2-methyl-2-(2-methylsulfonylanilino)butanoic acid is CCC(C)(Nc1ccccc1S(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-methyl-2-(2-methylsulfonylanilino)butanoic acid?
The InChIKey is GXXBOCCPNJRVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-4-12(2,11(14)15)13-9-7-5-6-8-10(9)18(3,16)17/h5-8,13H,4H2,1-3H3,(H,14,15).
What are the key properties of 2-methyl-2-(2-methylsulfonylanilino)butanoic acid?
2-methyl-2-(2-methylsulfonylanilino)butanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-methylsulfonylanilino)butanoic acid is sourced from PubChem (CID 79798877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).