3-[2-(2,2-dimethylpropanoylamino)ethoxy]propane-1-sulfonic acid

C10H21NO5S — CID 138592787

IUPAC3-[2-(2,2-dimethylpropanoylamino)ethoxy]propane-1-sulfonic acid
SMILESCC(C)(C)C(=O)NCCOCCCS(=O)(=O)O
InChIInChI=1S/C10H21NO5S/c1-10(2,3)9(12)11-5-7-16-6-4-8-17(13,14)15/h4-8H2,1-3H3,(H,11,12)(H,13,14,15)
InChIKeyKLYPOVILPFRMPR-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.44
Rot. Bonds7

About 3-[2-(2,2-dimethylpropanoylamino)ethoxy]propane-1-sulfonic acid

3-[2-(2,2-dimethylpropanoylamino)ethoxy]propane-1-sulfonic acid (PubChem CID 138592787) has the molecular formula C10H21NO5S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-[2-(2,2-dimethylpropanoylamino)ethoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-(2,2-dimethylpropanoylamino)ethoxy]propane-1-sulfonic acid
PubChem CID138592787
Molecular FormulaC10H21NO5S
Molecular Weight267.35 g/mol
Exact Mass267.11
IUPAC Name3-[2-(2,2-dimethylpropanoylamino)ethoxy]propane-1-sulfonic acid
SMILESCC(C)(C)C(=O)NCCOCCCS(=O)(=O)O
InChIInChI=1S/C10H21NO5S/c1-10(2,3)9(12)11-5-7-16-6-4-8-17(13,14)15/h4-8H2,1-3H3,(H,11,12)(H,13,14,15)
InChIKeyKLYPOVILPFRMPR-UHFFFAOYSA-N
XLogP0.44
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Pivaloylamino-1-propanesulfonic acid
CID 11123727
3-(propanoylsulfamoyl)-N-[2-(2-propoxyethoxy)ethyl]propanamide
CID 57740859
3-[2-[2-(2-Acetamidoethoxy)ethoxy]ethyl-(3-sulfopropyl)amino]propane-1-sulfonic acid
CID 58570128
3-[2-(2-Acetamidoethoxy)ethoxy]propane-1-sulfonic acid
CID 58570149
2-[2-(2,2-Dimethylbutanoylamino)ethoxycarbonylamino]ethanesulfonic acid
CID 58836313
3-[2-(2-Methylprop-2-enoylamino)ethoxy]propane-1-sulfonic acid
CID 59029597
2-(2-Acetamidoethoxy)ethanesulfonic acid
CID 59247716
3-(Butan-2-ylamino)-2,2-dimethyl-3-oxopropane-1-sulfonic acid
CID 59582722
N-[2-(2-ethoxyethoxy)ethyl]-3-(methylsulfamoyl)propanamide
CID 90428996
2-[2-(2,2-Dimethylbutanoyloxy)ethylamino]-2-oxoethanesulfonic acid
CID 126628553
Methyl 2-(2,2-dimethylpropanoylamino)ethanesulfonate
CID 134411047
N-[3-[2-(ethylamino)ethoxy]propylsulfonyl]-N-methylacetamide
CID 155189257

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dimethylpropanoylamino)ethoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[2-(2,2-dimethylpropanoylamino)ethoxy]propane-1-sulfonic acid (CID 138592787) is 3-[2-(2,2-dimethylpropanoylamino)ethoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-(2,2-dimethylpropanoylamino)ethoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-(2,2-dimethylpropanoylamino)ethoxy]propane-1-sulfonic acid is CC(C)(C)C(=O)NCCOCCCS(=O)(=O)O.
What is the InChIKey of 3-[2-(2,2-dimethylpropanoylamino)ethoxy]propane-1-sulfonic acid?
The InChIKey is KLYPOVILPFRMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO5S/c1-10(2,3)9(12)11-5-7-16-6-4-8-17(13,14)15/h4-8H2,1-3H3,(H,11,12)(H,13,14,15).
What are the key properties of 3-[2-(2,2-dimethylpropanoylamino)ethoxy]propane-1-sulfonic acid?
3-[2-(2,2-dimethylpropanoylamino)ethoxy]propane-1-sulfonic acid has a molecular weight of 267.35 g/mol, XLogP of 0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethylpropanoylamino)ethoxy]propane-1-sulfonic acid is sourced from PubChem (CID 138592787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).