4-amino-2-methylsulfonylbutanoic acid

C5H11NO4S — CID 64693404

IUPAC4-amino-2-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)C(CCN)C(=O)O
InChIInChI=1S/C5H11NO4S/c1-11(9,10)4(2-3-6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
InChIKeyGRWRDJRKTJTYCO-UHFFFAOYSA-N
MW181.21 g/mol
LogP-1.17
Rot. Bonds4

About 4-amino-2-methylsulfonylbutanoic acid

4-amino-2-methylsulfonylbutanoic acid (PubChem CID 64693404) has the molecular formula C5H11NO4S and a molecular weight of 181.21 g/mol. Its IUPAC name is 4-amino-2-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name4-amino-2-methylsulfonylbutanoic acid
PubChem CID64693404
Molecular FormulaC5H11NO4S
Molecular Weight181.21 g/mol
Exact Mass181.04
IUPAC Name4-amino-2-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)C(CCN)C(=O)O
InChIInChI=1S/C5H11NO4S/c1-11(9,10)4(2-3-6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
InChIKeyGRWRDJRKTJTYCO-UHFFFAOYSA-N
XLogP-1.17
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-amino-2-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 4-amino-2-methylsulfonylbutanoic acid?
The IUPAC name of 4-amino-2-methylsulfonylbutanoic acid (CID 64693404) is 4-amino-2-methylsulfonylbutanoic acid.
What is the SMILES notation for 4-amino-2-methylsulfonylbutanoic acid?
The canonical SMILES for 4-amino-2-methylsulfonylbutanoic acid is CS(=O)(=O)C(CCN)C(=O)O.
What is the InChIKey of 4-amino-2-methylsulfonylbutanoic acid?
The InChIKey is GRWRDJRKTJTYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO4S/c1-11(9,10)4(2-3-6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8).
What are the key properties of 4-amino-2-methylsulfonylbutanoic acid?
4-amino-2-methylsulfonylbutanoic acid has a molecular weight of 181.21 g/mol, XLogP of -1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methylsulfonylbutanoic acid is sourced from PubChem (CID 64693404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).