3-(dibutylamino)-2-sulfopropanoic acid

C11H23NO5S — CID 88760094

IUPAC3-(dibutylamino)-2-sulfopropanoic acid
SMILESCCCCN(CCCC)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C11H23NO5S/c1-3-5-7-12(8-6-4-2)9-10(11(13)14)18(15,16)17/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16,17)
InChIKeyUSLZNPBWUGEKHN-UHFFFAOYSA-N
MW281.37 g/mol
LogP1.23
Rot. Bonds10

About 3-(dibutylamino)-2-sulfopropanoic acid

3-(dibutylamino)-2-sulfopropanoic acid (PubChem CID 88760094) has the molecular formula C11H23NO5S and a molecular weight of 281.37 g/mol. Its IUPAC name is 3-(dibutylamino)-2-sulfopropanoic acid.

Molecular Properties

Compound Name3-(dibutylamino)-2-sulfopropanoic acid
PubChem CID88760094
Molecular FormulaC11H23NO5S
Molecular Weight281.37 g/mol
Exact Mass281.13
IUPAC Name3-(dibutylamino)-2-sulfopropanoic acid
SMILESCCCCN(CCCC)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C11H23NO5S/c1-3-5-7-12(8-6-4-2)9-10(11(13)14)18(15,16)17/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16,17)
InChIKeyUSLZNPBWUGEKHN-UHFFFAOYSA-N
XLogP1.23
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[Ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid
CID 83068613
3-[4-Fluorobutylsulfonyl(methyl)amino]propanoic acid
CID 121617583
3-[4-(2-Sulfoethyl)piperazin-1-yl]propanoic acid
CID 2760557
3-(Butylamino)-2-sulfopropanoic acid
CID 21395629
3-(Dipropylsulfamoyl)propanoic acid
CID 24253495
3-[Butyl(ethyl)sulfamoyl]propanoic acid
CID 28773925
3-((3-Carboxypropyl)dimethylammonio)propane-1-sulfonate
CID 56969966
3-Carboxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 56969967
2-(Dipropylsulfamoyl)propanoic acid
CID 57944979
3-Hydroxy-2-methyl-3-oxopropane-1-sulfonate;tetrabutylazanium
CID 59773662
2-[Butyl(ethyl)sulfamoyl]propanoic acid
CID 61454716
3-[Pentyl(2-sulfoethyl)amino]propanoic acid
CID 87077082

Frequently Asked Questions

What is the IUPAC name of 3-(dibutylamino)-2-sulfopropanoic acid?
The IUPAC name of 3-(dibutylamino)-2-sulfopropanoic acid (CID 88760094) is 3-(dibutylamino)-2-sulfopropanoic acid.
What is the SMILES notation for 3-(dibutylamino)-2-sulfopropanoic acid?
The canonical SMILES for 3-(dibutylamino)-2-sulfopropanoic acid is CCCCN(CCCC)CC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 3-(dibutylamino)-2-sulfopropanoic acid?
The InChIKey is USLZNPBWUGEKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO5S/c1-3-5-7-12(8-6-4-2)9-10(11(13)14)18(15,16)17/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16,17).
What are the key properties of 3-(dibutylamino)-2-sulfopropanoic acid?
3-(dibutylamino)-2-sulfopropanoic acid has a molecular weight of 281.37 g/mol, XLogP of 1.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutylamino)-2-sulfopropanoic acid is sourced from PubChem (CID 88760094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).