2-[3-methylsulfanylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid

C8H12F3NO3S — CID 79258222

IUPAC2-[3-methylsulfanylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCSCCC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C8H12F3NO3S/c1-16-3-2-6(13)12(4-7(14)15)5-8(9,10)11/h2-5H2,1H3,(H,14,15)
InChIKeyMXAAERCGZACRLX-UHFFFAOYSA-N
MW259.25 g/mol
LogP1.22
Rot. Bonds6

About 2-[3-methylsulfanylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[3-methylsulfanylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258222) has the molecular formula C8H12F3NO3S and a molecular weight of 259.25 g/mol. Its IUPAC name is 2-[3-methylsulfanylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-methylsulfanylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258222
Molecular FormulaC8H12F3NO3S
Molecular Weight259.25 g/mol
Exact Mass259.05
IUPAC Name2-[3-methylsulfanylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCSCCC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C8H12F3NO3S/c1-16-3-2-6(13)12(4-7(14)15)5-8(9,10)11/h2-5H2,1H3,(H,14,15)
InChIKeyMXAAERCGZACRLX-UHFFFAOYSA-N
XLogP1.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methylsulfanylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[3-methylsulfanylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258222) is 2-[3-methylsulfanylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[3-methylsulfanylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[3-methylsulfanylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid is CSCCC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[3-methylsulfanylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is MXAAERCGZACRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3S/c1-16-3-2-6(13)12(4-7(14)15)5-8(9,10)11/h2-5H2,1H3,(H,14,15).
What are the key properties of 2-[3-methylsulfanylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[3-methylsulfanylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 259.25 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methylsulfanylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).