3-(tert-butylamino)propane-1-sulfonic acid

C7H17NO3S — CID 11171563

IUPAC3-(tert-butylamino)propane-1-sulfonic acid
SMILESCC(C)(C)NCCCS(=O)(=O)O
InChIInChI=1S/C7H17NO3S/c1-7(2,3)8-5-4-6-12(9,10)11/h8H,4-6H2,1-3H3,(H,9,10,11)
InChIKeyAJOMXCNJGRAIHS-UHFFFAOYSA-N
MW195.28 g/mol
LogP0.65
Rot. Bonds4

About 3-(tert-butylamino)propane-1-sulfonic acid

3-(tert-butylamino)propane-1-sulfonic acid (PubChem CID 11171563) has the molecular formula C7H17NO3S and a molecular weight of 195.28 g/mol. Its IUPAC name is 3-(tert-butylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(tert-butylamino)propane-1-sulfonic acid
PubChem CID11171563
Molecular FormulaC7H17NO3S
Molecular Weight195.28 g/mol
Exact Mass195.09
IUPAC Name3-(tert-butylamino)propane-1-sulfonic acid
SMILESCC(C)(C)NCCCS(=O)(=O)O
InChIInChI=1S/C7H17NO3S/c1-7(2,3)8-5-4-6-12(9,10)11/h8H,4-6H2,1-3H3,(H,9,10,11)
InChIKeyAJOMXCNJGRAIHS-UHFFFAOYSA-N
XLogP0.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 50.65
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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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(tert-butylamino)propane-1-sulfonic acid (CID 11171563) is 3-(tert-butylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(tert-butylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(tert-butylamino)propane-1-sulfonic acid is CC(C)(C)NCCCS(=O)(=O)O.
What is the InChIKey of 3-(tert-butylamino)propane-1-sulfonic acid?
The InChIKey is AJOMXCNJGRAIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3S/c1-7(2,3)8-5-4-6-12(9,10)11/h8H,4-6H2,1-3H3,(H,9,10,11).
What are the key properties of 3-(tert-butylamino)propane-1-sulfonic acid?
3-(tert-butylamino)propane-1-sulfonic acid has a molecular weight of 195.28 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)propane-1-sulfonic acid is sourced from PubChem (CID 11171563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).