sodium 2-(2-methylbutanoylamino)ethanesulfonate

C7H14NNaO4S — CID 58819351

IUPACsodium 2-(2-methylbutanoylamino)ethanesulfonate
SMILESCCC(C)C(=O)NCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H15NO4S.Na/c1-3-6(2)7(9)8-4-5-13(10,11)12;/h6H,3-5H2,1-2H3,(H,8,9)(H,10,11,12);/q;+1/p-1
InChIKeyGPYOPMHVNSPZLH-UHFFFAOYSA-M
MW231.25 g/mol
LogP-3.30
Rot. Bonds5

About sodium 2-(2-methylbutanoylamino)ethanesulfonate

sodium 2-(2-methylbutanoylamino)ethanesulfonate (PubChem CID 58819351) has the molecular formula C7H14NNaO4S and a molecular weight of 231.25 g/mol. Its IUPAC name is sodium 2-(2-methylbutanoylamino)ethanesulfonate.

Molecular Properties

Compound Namesodium 2-(2-methylbutanoylamino)ethanesulfonate
PubChem CID58819351
Molecular FormulaC7H14NNaO4S
Molecular Weight231.25 g/mol
Exact Mass231.05
IUPAC Namesodium 2-(2-methylbutanoylamino)ethanesulfonate
SMILESCCC(C)C(=O)NCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H15NO4S.Na/c1-3-6(2)7(9)8-4-5-13(10,11)12;/h6H,3-5H2,1-2H3,(H,8,9)(H,10,11,12);/q;+1/p-1
InChIKeyGPYOPMHVNSPZLH-UHFFFAOYSA-M
XLogP-3.30
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-3.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 2-(2-methylbutanoylamino)ethanesulfonate 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 sodium 2-(2-methylbutanoylamino)ethanesulfonate?
The IUPAC name of sodium 2-(2-methylbutanoylamino)ethanesulfonate (CID 58819351) is sodium 2-(2-methylbutanoylamino)ethanesulfonate.
What is the SMILES notation for sodium 2-(2-methylbutanoylamino)ethanesulfonate?
The canonical SMILES for sodium 2-(2-methylbutanoylamino)ethanesulfonate is CCC(C)C(=O)NCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(2-methylbutanoylamino)ethanesulfonate?
The InChIKey is GPYOPMHVNSPZLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15NO4S.Na/c1-3-6(2)7(9)8-4-5-13(10,11)12;/h6H,3-5H2,1-2H3,(H,8,9)(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 2-(2-methylbutanoylamino)ethanesulfonate?
sodium 2-(2-methylbutanoylamino)ethanesulfonate has a molecular weight of 231.25 g/mol, XLogP of -3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2-methylbutanoylamino)ethanesulfonate is sourced from PubChem (CID 58819351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).