3-methyl-4-(propan-2-ylsulfonylamino)butanoic acid

C8H17NO4S — CID 81066190

IUPAC3-methyl-4-(propan-2-ylsulfonylamino)butanoic acid
SMILESCC(CNS(=O)(=O)C(C)C)CC(=O)O
InChIInChI=1S/C8H17NO4S/c1-6(2)14(12,13)9-5-7(3)4-8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11)
InChIKeyIVAIXHJBOIVDCY-UHFFFAOYSA-N
MW223.29 g/mol
LogP0.43
Rot. Bonds6

About 3-methyl-4-(propan-2-ylsulfonylamino)butanoic acid

3-methyl-4-(propan-2-ylsulfonylamino)butanoic acid (PubChem CID 81066190) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is 3-methyl-4-(propan-2-ylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(propan-2-ylsulfonylamino)butanoic acid
PubChem CID81066190
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name3-methyl-4-(propan-2-ylsulfonylamino)butanoic acid
SMILESCC(CNS(=O)(=O)C(C)C)CC(=O)O
InChIInChI=1S/C8H17NO4S/c1-6(2)14(12,13)9-5-7(3)4-8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11)
InChIKeyIVAIXHJBOIVDCY-UHFFFAOYSA-N
XLogP0.43
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-methyl-4-(propan-2-ylsulfonylamino)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

3-methyl-4-(trifluoromethylsulfonylamino)butanoic acid
CID 81066675
3-methyl-4-(propanoylamino)butanoic acid
CID 81063139
4-(azepan-1-ylsulfonylamino)-3-methylbutanoic acid
CID 81065684
4-(2-methoxyethylsulfamoylamino)-3-methylbutanoic acid
CID 114814766
3-methyl-4-(3-methylsulfonylpropanoylamino)butanoic acid
CID 81063279
3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid
CID 81069676
3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid
CID 115924085
3-methyl-4-[(2-methylsulfonylacetyl)amino]butanoic acid
CID 81064138
4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-methylbutanoic acid
CID 81065562
methyl 2-iodo-3-(propan-2-ylsulfonylamino)propanoate
CID 103493657
4-[[benzyl(methyl)sulfamoyl]amino]-3-methylbutanoic acid
CID 81066544
3-methyl-4-[[4-(methylcarbamoyl)phenyl]sulfonylamino]butanoic acid
CID 81067194

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(propan-2-ylsulfonylamino)butanoic acid?
The IUPAC name of 3-methyl-4-(propan-2-ylsulfonylamino)butanoic acid (CID 81066190) is 3-methyl-4-(propan-2-ylsulfonylamino)butanoic acid.
What is the SMILES notation for 3-methyl-4-(propan-2-ylsulfonylamino)butanoic acid?
The canonical SMILES for 3-methyl-4-(propan-2-ylsulfonylamino)butanoic acid is CC(CNS(=O)(=O)C(C)C)CC(=O)O.
What is the InChIKey of 3-methyl-4-(propan-2-ylsulfonylamino)butanoic acid?
The InChIKey is IVAIXHJBOIVDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-6(2)14(12,13)9-5-7(3)4-8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11).
What are the key properties of 3-methyl-4-(propan-2-ylsulfonylamino)butanoic acid?
3-methyl-4-(propan-2-ylsulfonylamino)butanoic acid has a molecular weight of 223.29 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(propan-2-ylsulfonylamino)butanoic acid is sourced from PubChem (CID 81066190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).