3-[methyl(4,4,4-trifluorobutan-2-ylsulfamoyl)amino]propanoic acid

C8H15F3N2O4S — CID 114129756

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

About 3-[methyl(4,4,4-trifluorobutan-2-ylsulfamoyl)amino]propanoic acid

3-[methyl(4,4,4-trifluorobutan-2-ylsulfamoyl)amino]propanoic acid (PubChem CID 114129756) has the molecular formula C8H15F3N2O4S and a molecular weight of 292.28 g/mol. Its IUPAC name is 3-[methyl(4,4,4-trifluorobutan-2-ylsulfamoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl(4,4,4-trifluorobutan-2-ylsulfamoyl)amino]propanoic acid
PubChem CID114129756
Molecular FormulaC8H15F3N2O4S
Molecular Weight292.28 g/mol
Exact Mass292.07
IUPAC Name3-[methyl(4,4,4-trifluorobutan-2-ylsulfamoyl)amino]propanoic acid
SMILESCC(CC(F)(F)F)NS(=O)(=O)N(C)CCC(=O)O
InChIInChI=1S/C8H15F3N2O4S/c1-6(5-8(9,10)11)12-18(16,17)13(2)4-3-7(14)15/h6,12H,3-5H2,1-2H3,(H,14,15)
InChIKeyLFPDRLRNIGYABQ-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-[methyl(4,4,4-trifluorobutan-2-ylsulfamoyl)amino]propanoic acid?
The IUPAC name of 3-[methyl(4,4,4-trifluorobutan-2-ylsulfamoyl)amino]propanoic acid (CID 114129756) is 3-[methyl(4,4,4-trifluorobutan-2-ylsulfamoyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl(4,4,4-trifluorobutan-2-ylsulfamoyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl(4,4,4-trifluorobutan-2-ylsulfamoyl)amino]propanoic acid is CC(CC(F)(F)F)NS(=O)(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl(4,4,4-trifluorobutan-2-ylsulfamoyl)amino]propanoic acid?
The InChIKey is LFPDRLRNIGYABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O4S/c1-6(5-8(9,10)11)12-18(16,17)13(2)4-3-7(14)15/h6,12H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 3-[methyl(4,4,4-trifluorobutan-2-ylsulfamoyl)amino]propanoic acid?
3-[methyl(4,4,4-trifluorobutan-2-ylsulfamoyl)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-[methyl(4,4,4-trifluorobutan-2-ylsulfamoyl)amino]propanoic acid is sourced from PubChem (CID 114129756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).