3-(2,2-dimethylpropanoylamino)propane-1-sulfonic acid

C8H17NO4S — CID 11123727

IUPAC3-(2,2-dimethylpropanoylamino)propane-1-sulfonic acid
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)
InChIKeyAWSWPLNLFDUJQW-UHFFFAOYSA-N
MW223.29 g/mol
LogP0.43
Rot. Bonds4

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

3-(2,2-dimethylpropanoylamino)propane-1-sulfonic acid (PubChem CID 11123727) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoylamino)propane-1-sulfonic acid
PubChem CID11123727
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name3-(2,2-dimethylpropanoylamino)propane-1-sulfonic acid
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)
InChIKeyAWSWPLNLFDUJQW-UHFFFAOYSA-N
XLogP0.43
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 50.43
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'}

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Related Compounds

Acamprosate
CID 71158
N-Acetyltaurine
CID 159864
3-Acetamidopropane-1-sulfonate
CID 3636249
N-propanoyltaurine
CID 172407762
2-(4-Dimethylarsorylbutanoylamino)ethanesulfonic acid
CID 15667152
Pivaloyltaurine
CID 194447
4-(2-Acetamidoethyldithio)butanesulfinate
CID 29533
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
Butanoyltaurine
CID 85956605
1-Fluoro-2-(2-methylpropanoylamino)ethanesulfonic acid
CID 90268325

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(2,2-dimethylpropanoylamino)propane-1-sulfonic acid (CID 11123727) is 3-(2,2-dimethylpropanoylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2,2-dimethylpropanoylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(2,2-dimethylpropanoylamino)propane-1-sulfonic acid is CC(C)(C)C(=O)NCCCS(=O)(=O)O.
What is the InChIKey of 3-(2,2-dimethylpropanoylamino)propane-1-sulfonic acid?
The InChIKey is AWSWPLNLFDUJQW-UHFFFAOYSA-N. 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).
What are the key properties of 3-(2,2-dimethylpropanoylamino)propane-1-sulfonic acid?
3-(2,2-dimethylpropanoylamino)propane-1-sulfonic acid has a molecular weight of 223.29 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 11123727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).