3-(2,2-dimethylpropanoylamino)propane-1-sulfonate

C8H16NO4S- — CID 20672710

IUPAC3-(2,2-dimethylpropanoylamino)propane-1-sulfonate
SMILESCC(C)(C)C(=O)NCCCS(=O)(=O)[O-]
InChIInChI=1S/C8H17NO4S/c1-8(2,3)7(10)9-5-4-6-14(11,12)13/h4-6H2,1-3H3,(H,9,10)(H,11,12,13)/p-1
InChIKeyAWSWPLNLFDUJQW-UHFFFAOYSA-M
MW222.29 g/mol
LogP0.08
Rot. Bonds4

About 3-(2,2-dimethylpropanoylamino)propane-1-sulfonate

3-(2,2-dimethylpropanoylamino)propane-1-sulfonate (PubChem CID 20672710) has the molecular formula C8H16NO4S- and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoylamino)propane-1-sulfonate.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoylamino)propane-1-sulfonate
PubChem CID20672710
Molecular FormulaC8H16NO4S-
Molecular Weight222.29 g/mol
Exact Mass222.08
IUPAC Name3-(2,2-dimethylpropanoylamino)propane-1-sulfonate
SMILESCC(C)(C)C(=O)NCCCS(=O)(=O)[O-]
InChIInChI=1S/C8H17NO4S/c1-8(2,3)7(10)9-5-4-6-14(11,12)13/h4-6H2,1-3H3,(H,9,10)(H,11,12,13)/p-1
InChIKeyAWSWPLNLFDUJQW-UHFFFAOYSA-M
XLogP0.08
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.08
H-Bond Donors ≤ 51
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

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CID 71158
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CID 155434
N-(2-((4-((2-(Acetylamino)ethylthio)sulfonyl)butyl)sulfonylthio)ethyl)acetamide
CID 253388
3-Acetamidopropane-1-sulfonate
CID 3636249
N-propanoyltaurine
CID 172407762
2-(4-Dimethylarsorylbutanoylamino)ethanesulfonic acid
CID 15667152
Pivaloyltaurine
CID 194447
2-Acetamidoethanesulfonate
CID 20521519
2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)propanamide
CID 64123102
Propionyltaurine
CID 53723115
3-[Dimethyl-[3-(2-methylpropanoylamino)propyl]azaniumyl]propane-1-sulfonate
CID 57941901
Calcium acetylaminopropane sulfonate
CID 87094704

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoylamino)propane-1-sulfonate?
The IUPAC name of 3-(2,2-dimethylpropanoylamino)propane-1-sulfonate (CID 20672710) is 3-(2,2-dimethylpropanoylamino)propane-1-sulfonate.
What is the SMILES notation for 3-(2,2-dimethylpropanoylamino)propane-1-sulfonate?
The canonical SMILES for 3-(2,2-dimethylpropanoylamino)propane-1-sulfonate is CC(C)(C)C(=O)NCCCS(=O)(=O)[O-].
What is the InChIKey of 3-(2,2-dimethylpropanoylamino)propane-1-sulfonate?
The InChIKey is AWSWPLNLFDUJQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17NO4S/c1-8(2,3)7(10)9-5-4-6-14(11,12)13/h4-6H2,1-3H3,(H,9,10)(H,11,12,13)/p-1.
What are the key properties of 3-(2,2-dimethylpropanoylamino)propane-1-sulfonate?
3-(2,2-dimethylpropanoylamino)propane-1-sulfonate has a molecular weight of 222.29 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoylamino)propane-1-sulfonate is sourced from PubChem (CID 20672710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).