3-Isobutylamino-1-propanesulfonic acid

C7H17NO3S — CID 17907945

IUPAC3-(2-methylpropylamino)propane-1-sulfonic acid
SMILESCC(C)CNCCCS(=O)(=O)O
InChIInChI=1S/C7H17NO3S/c1-7(2)6-8-4-3-5-12(9,10)11/h7-8H,3-6H2,1-2H3,(H,9,10,11)
InChIKeyFRYDXTMIPFGIPZ-UHFFFAOYSA-N
MW195.28 g/mol
LogP-1.90
Rot. Bonds6

About 3-Isobutylamino-1-propanesulfonic acid

3-Isobutylamino-1-propanesulfonic acid (PubChem CID 17907945) has the molecular formula C7H17NO3S and a molecular weight of 195.28 g/mol. Its IUPAC name is 3-(2-methylpropylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-Isobutylamino-1-propanesulfonic acid
PubChem CID17907945
Molecular FormulaC7H17NO3S
Molecular Weight195.28 g/mol
Exact Mass195.09
IUPAC Name3-(2-methylpropylamino)propane-1-sulfonic acid
SMILESCC(C)CNCCCS(=O)(=O)O
InChIInChI=1S/C7H17NO3S/c1-7(2)6-8-4-3-5-12(9,10)11/h7-8H,3-6H2,1-2H3,(H,9,10,11)
InChIKeyFRYDXTMIPFGIPZ-UHFFFAOYSA-N
XLogP-1.90
TPSA74.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity193

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 5-1.90
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

Ethanethiol, 2-(2,2-dimethylpropyl)amino-, hydrogen sulfate (ester)
CID 119766
3-(Methylamino)propane-1-sulfonic acid
CID 20504852
2-(Butylamino)ethanesulphonic acid
CID 87147
Ethanesulfonic acid, 2-(ethylamino)-
CID 10176225
3-(Methylamino)propane-1-sulfonic acid hydrochloride
CID 165669284
1-Propanesulfonic acid, 3-(pentylamino)-
CID 11171821
Agn-PC-0nhgeb
CID 11194685
Isopropyltaurine
CID 12260055
3-(1-Propylamino)-1-propanesulfonic acid
CID 18997993
Isobutyltaurine
CID 19922530
Methylaminopropane sulfonic acid
CID 22450813
Dimethyl-(3-sulfopropyl) ammonium hydroxide
CID 129850069

Frequently Asked Questions

What is the IUPAC name of 3-Isobutylamino-1-propanesulfonic acid?
The IUPAC name of 3-Isobutylamino-1-propanesulfonic acid (CID 17907945) is 3-(2-methylpropylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-Isobutylamino-1-propanesulfonic acid?
The canonical SMILES for 3-Isobutylamino-1-propanesulfonic acid is CC(C)CNCCCS(=O)(=O)O.
What is the InChIKey of 3-Isobutylamino-1-propanesulfonic acid?
The InChIKey is FRYDXTMIPFGIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3S/c1-7(2)6-8-4-3-5-12(9,10)11/h7-8H,3-6H2,1-2H3,(H,9,10,11).
What are the key properties of 3-Isobutylamino-1-propanesulfonic acid?
3-Isobutylamino-1-propanesulfonic acid has a molecular weight of 195.28 g/mol, XLogP of -1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Isobutylamino-1-propanesulfonic acid is sourced from PubChem (CID 17907945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).