sodium 2-[3-(2,2-dimethylbutanoyloxy)propanoylamino]ethanesulfonate

C11H20NNaO6S — CID 58836326

IUPACsodium 2-[3-(2,2-dimethylbutanoyloxy)propanoylamino]ethanesulfonate
SMILESCCC(C)(C)C(=O)OCCC(=O)NCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H21NO6S.Na/c1-4-11(2,3)10(14)18-7-5-9(13)12-6-8-19(15,16)17;/h4-8H2,1-3H3,(H,12,13)(H,15,16,17);/q;+1/p-1
InChIKeyVQVQWXUFJUVXRL-UHFFFAOYSA-M
MW317.34 g/mol
LogP-2.98
Rot. Bonds8

About sodium 2-[3-(2,2-dimethylbutanoyloxy)propanoylamino]ethanesulfonate

sodium 2-[3-(2,2-dimethylbutanoyloxy)propanoylamino]ethanesulfonate (PubChem CID 58836326) has the molecular formula C11H20NNaO6S and a molecular weight of 317.34 g/mol. Its IUPAC name is sodium 2-[3-(2,2-dimethylbutanoyloxy)propanoylamino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[3-(2,2-dimethylbutanoyloxy)propanoylamino]ethanesulfonate
PubChem CID58836326
Molecular FormulaC11H20NNaO6S
Molecular Weight317.34 g/mol
Exact Mass317.09
IUPAC Namesodium 2-[3-(2,2-dimethylbutanoyloxy)propanoylamino]ethanesulfonate
SMILESCCC(C)(C)C(=O)OCCC(=O)NCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H21NO6S.Na/c1-4-11(2,3)10(14)18-7-5-9(13)12-6-8-19(15,16)17;/h4-8H2,1-3H3,(H,12,13)(H,15,16,17);/q;+1/p-1
InChIKeyVQVQWXUFJUVXRL-UHFFFAOYSA-M
XLogP-2.98
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 5-2.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethylbutanoyloxy)ethanesulfonate
CID 59639215
sodium [2-(2,2-dimethylbutanoyloxy)ethylamino]-oxomethanesulfonate
CID 21020860
2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethanesulfonic acid
CID 58836329
2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonic acid
CID 91582166
2-ethylsulfonylethyl 2,2-dimethylbutanoate
CID 118346141
sodium 2-(octadecanoylamino)ethanesulfonate
CID 23664344
2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate
CID 59503223
2-methylsulfonylethyl 2,2-dimethylbutanoate
CID 118346136
2-(carbamoylamino)ethyl 2,2-dimethylbutanoate
CID 153178486
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222
2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;methanesulfonate
CID 91442841
2-(2,2-dimethylbutanoyloxy)ethyl 5-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoate
CID 158728225

Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-(2,2-dimethylbutanoyloxy)propanoylamino]ethanesulfonate?
The IUPAC name of sodium 2-[3-(2,2-dimethylbutanoyloxy)propanoylamino]ethanesulfonate (CID 58836326) is sodium 2-[3-(2,2-dimethylbutanoyloxy)propanoylamino]ethanesulfonate.
What is the SMILES notation for sodium 2-[3-(2,2-dimethylbutanoyloxy)propanoylamino]ethanesulfonate?
The canonical SMILES for sodium 2-[3-(2,2-dimethylbutanoyloxy)propanoylamino]ethanesulfonate is CCC(C)(C)C(=O)OCCC(=O)NCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[3-(2,2-dimethylbutanoyloxy)propanoylamino]ethanesulfonate?
The InChIKey is VQVQWXUFJUVXRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21NO6S.Na/c1-4-11(2,3)10(14)18-7-5-9(13)12-6-8-19(15,16)17;/h4-8H2,1-3H3,(H,12,13)(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 2-[3-(2,2-dimethylbutanoyloxy)propanoylamino]ethanesulfonate?
sodium 2-[3-(2,2-dimethylbutanoyloxy)propanoylamino]ethanesulfonate has a molecular weight of 317.34 g/mol, XLogP of -2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-(2,2-dimethylbutanoyloxy)propanoylamino]ethanesulfonate is sourced from PubChem (CID 58836326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).