4-(dimethylamino)-2-(trifluoromethylsulfonylamino)butanoic acid

C7H13F3N2O4S — CID 138395173

IUPAC4-(dimethylamino)-2-(trifluoromethylsulfonylamino)butanoic acid
SMILESCN(C)CCC(NS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H13F3N2O4S/c1-12(2)4-3-5(6(13)14)11-17(15,16)7(8,9)10/h5,11H,3-4H2,1-2H3,(H,13,14)
InChIKeyBKQCWJRKBPDREK-UHFFFAOYSA-N
MW278.25 g/mol
LogP-0.17
Rot. Bonds6

About 4-(dimethylamino)-2-(trifluoromethylsulfonylamino)butanoic acid

4-(dimethylamino)-2-(trifluoromethylsulfonylamino)butanoic acid (PubChem CID 138395173) has the molecular formula C7H13F3N2O4S and a molecular weight of 278.25 g/mol. Its IUPAC name is 4-(dimethylamino)-2-(trifluoromethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name4-(dimethylamino)-2-(trifluoromethylsulfonylamino)butanoic acid
PubChem CID138395173
Molecular FormulaC7H13F3N2O4S
Molecular Weight278.25 g/mol
Exact Mass278.05
IUPAC Name4-(dimethylamino)-2-(trifluoromethylsulfonylamino)butanoic acid
SMILESCN(C)CCC(NS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H13F3N2O4S/c1-12(2)4-3-5(6(13)14)11-17(15,16)7(8,9)10/h5,11H,3-4H2,1-2H3,(H,13,14)
InChIKeyBKQCWJRKBPDREK-UHFFFAOYSA-N
XLogP-0.17
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Dimethylamino)-2-{[(perfluorobutyl)sulfonyl]amino}butanoic acid
CID 139596651
4-(Dimethylamino)-2-{[(perfluorohexyl)sulfonyl]amino}butanoic acid
CID 139596852
4-(Dimethylamino)-2-{[(perfluoropentyl)sulfonyl]amino}butanoic acid
CID 139597361
2-Amino-4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid
CID 87358081
(2S)-2-amino-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
CID 89123541
2-Amino-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
CID 89123542
(2S)-2-amino-4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid
CID 89124129
2-Amino-4-[sulfamoyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 123398581
(2S)-2-amino-4-[sulfamoyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 144190614
[(3R)-3-amino-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 170539707
(3-Amino-3-carboxypropyl)-trimethylazanium;2,2,2-trifluoroacetate
CID 174202923
[(3S)-3-amino-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 176085185

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2-(trifluoromethylsulfonylamino)butanoic acid?
The IUPAC name of 4-(dimethylamino)-2-(trifluoromethylsulfonylamino)butanoic acid (CID 138395173) is 4-(dimethylamino)-2-(trifluoromethylsulfonylamino)butanoic acid.
What is the SMILES notation for 4-(dimethylamino)-2-(trifluoromethylsulfonylamino)butanoic acid?
The canonical SMILES for 4-(dimethylamino)-2-(trifluoromethylsulfonylamino)butanoic acid is CN(C)CCC(NS(=O)(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 4-(dimethylamino)-2-(trifluoromethylsulfonylamino)butanoic acid?
The InChIKey is BKQCWJRKBPDREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2O4S/c1-12(2)4-3-5(6(13)14)11-17(15,16)7(8,9)10/h5,11H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 4-(dimethylamino)-2-(trifluoromethylsulfonylamino)butanoic acid?
4-(dimethylamino)-2-(trifluoromethylsulfonylamino)butanoic acid has a molecular weight of 278.25 g/mol, XLogP of -0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-(trifluoromethylsulfonylamino)butanoic acid is sourced from PubChem (CID 138395173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).