3-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid

C8H15F3N2O4S — CID 114805645

IUPAC3-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2O4S/c1-6(2)13(4-3-7(14)15)18(16,17)12-5-8(9,10)11/h6,12H,3-5H2,1-2H3,(H,14,15)
InChIKeyZKNXSHATQICYBD-UHFFFAOYSA-N
MW292.28 g/mol
LogP0.57
Rot. Bonds7

About 3-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid

3-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid (PubChem CID 114805645) has the molecular formula C8H15F3N2O4S and a molecular weight of 292.28 g/mol. Its IUPAC name is 3-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid
PubChem CID114805645
Molecular FormulaC8H15F3N2O4S
Molecular Weight292.28 g/mol
Exact Mass292.07
IUPAC Name3-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2O4S/c1-6(2)13(4-3-7(14)15)18(16,17)12-5-8(9,10)11/h6,12H,3-5H2,1-2H3,(H,14,15)
InChIKeyZKNXSHATQICYBD-UHFFFAOYSA-N
XLogP0.57
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid?
The IUPAC name of 3-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid (CID 114805645) is 3-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid.
What is the SMILES notation for 3-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid?
The canonical SMILES for 3-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid is CC(C)N(CCC(=O)O)S(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 3-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid?
The InChIKey is ZKNXSHATQICYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O4S/c1-6(2)13(4-3-7(14)15)18(16,17)12-5-8(9,10)11/h6,12H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 3-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid?
3-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid has a molecular weight of 292.28 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid is sourced from PubChem (CID 114805645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).