3-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid

C9H14F3NO3S — CID 105354051

IUPAC3-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid
SMILESCC(C)C(SCC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO3S/c1-5(2)7(8(15)16)17-3-6(14)13-4-9(10,11)12/h5,7H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyLPFQIZIDIHVATR-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.51
Rot. Bonds6

About 3-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid

3-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid (PubChem CID 105354051) has the molecular formula C9H14F3NO3S and a molecular weight of 273.28 g/mol. Its IUPAC name is 3-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid
PubChem CID105354051
Molecular FormulaC9H14F3NO3S
Molecular Weight273.28 g/mol
Exact Mass273.06
IUPAC Name3-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid
SMILESCC(C)C(SCC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO3S/c1-5(2)7(8(15)16)17-3-6(14)13-4-9(10,11)12/h5,7H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyLPFQIZIDIHVATR-UHFFFAOYSA-N
XLogP1.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid?
The IUPAC name of 3-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid (CID 105354051) is 3-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid.
What is the SMILES notation for 3-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid?
The canonical SMILES for 3-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid is CC(C)C(SCC(=O)NCC(F)(F)F)C(=O)O.
What is the InChIKey of 3-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid?
The InChIKey is LPFQIZIDIHVATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3S/c1-5(2)7(8(15)16)17-3-6(14)13-4-9(10,11)12/h5,7H,3-4H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid?
3-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid has a molecular weight of 273.28 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid is sourced from PubChem (CID 105354051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).