2-(2-methylpropylamino)ethanesulfonic acid

C6H15NO3S — CID 19922530

IUPAC2-(2-methylpropylamino)ethanesulfonic acid
SMILESCC(C)CNCCS(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-6(2)5-7-3-4-11(8,9)10/h6-7H,3-5H2,1-2H3,(H,8,9,10)
InChIKeyMAGRTNDEVAUSLL-UHFFFAOYSA-N
MW181.26 g/mol
LogP0.12
Rot. Bonds5

About 2-(2-methylpropylamino)ethanesulfonic acid

2-(2-methylpropylamino)ethanesulfonic acid (PubChem CID 19922530) has the molecular formula C6H15NO3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 2-(2-methylpropylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2-methylpropylamino)ethanesulfonic acid
PubChem CID19922530
Molecular FormulaC6H15NO3S
Molecular Weight181.26 g/mol
Exact Mass181.08
IUPAC Name2-(2-methylpropylamino)ethanesulfonic acid
SMILESCC(C)CNCCS(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-6(2)5-7-3-4-11(8,9)10/h6-7H,3-5H2,1-2H3,(H,8,9,10)
InChIKeyMAGRTNDEVAUSLL-UHFFFAOYSA-N
XLogP0.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-methylpropylamino)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-methylpropylamino)ethanesulfonic acid?
The IUPAC name of 2-(2-methylpropylamino)ethanesulfonic acid (CID 19922530) is 2-(2-methylpropylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(2-methylpropylamino)ethanesulfonic acid?
The canonical SMILES for 2-(2-methylpropylamino)ethanesulfonic acid is CC(C)CNCCS(=O)(=O)O.
What is the InChIKey of 2-(2-methylpropylamino)ethanesulfonic acid?
The InChIKey is MAGRTNDEVAUSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3S/c1-6(2)5-7-3-4-11(8,9)10/h6-7H,3-5H2,1-2H3,(H,8,9,10).
What are the key properties of 2-(2-methylpropylamino)ethanesulfonic acid?
2-(2-methylpropylamino)ethanesulfonic acid has a molecular weight of 181.26 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylamino)ethanesulfonic acid is sourced from PubChem (CID 19922530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).