2-(2-methylpropanoylamino)ethanesulfonic acid

C6H13NO4S — CID 89280118

IUPAC2-(2-methylpropanoylamino)ethanesulfonic acid
SMILESCC(C)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C6H13NO4S/c1-5(2)6(8)7-3-4-12(9,10)11/h5H,3-4H2,1-2H3,(H,7,8)(H,9,10,11)
InChIKeyHUVPBIVZNPVQOC-UHFFFAOYSA-N
MW195.24 g/mol
LogP-0.35
Rot. Bonds4

About 2-(2-methylpropanoylamino)ethanesulfonic acid

2-(2-methylpropanoylamino)ethanesulfonic acid (PubChem CID 89280118) has the molecular formula C6H13NO4S and a molecular weight of 195.24 g/mol. Its IUPAC name is 2-(2-methylpropanoylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2-methylpropanoylamino)ethanesulfonic acid
PubChem CID89280118
Molecular FormulaC6H13NO4S
Molecular Weight195.24 g/mol
Exact Mass195.06
IUPAC Name2-(2-methylpropanoylamino)ethanesulfonic acid
SMILESCC(C)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C6H13NO4S/c1-5(2)6(8)7-3-4-12(9,10)11/h5H,3-4H2,1-2H3,(H,7,8)(H,9,10,11)
InChIKeyHUVPBIVZNPVQOC-UHFFFAOYSA-N
XLogP-0.35
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(2-methylpropanoylamino)ethanesulfonic 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 2-(2-methylpropanoylamino)ethanesulfonic acid?
The IUPAC name of 2-(2-methylpropanoylamino)ethanesulfonic acid (CID 89280118) is 2-(2-methylpropanoylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(2-methylpropanoylamino)ethanesulfonic acid?
The canonical SMILES for 2-(2-methylpropanoylamino)ethanesulfonic acid is CC(C)C(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-(2-methylpropanoylamino)ethanesulfonic acid?
The InChIKey is HUVPBIVZNPVQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4S/c1-5(2)6(8)7-3-4-12(9,10)11/h5H,3-4H2,1-2H3,(H,7,8)(H,9,10,11).
What are the key properties of 2-(2-methylpropanoylamino)ethanesulfonic acid?
2-(2-methylpropanoylamino)ethanesulfonic acid has a molecular weight of 195.24 g/mol, XLogP of -0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropanoylamino)ethanesulfonic acid is sourced from PubChem (CID 89280118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).