2-[2-methylsulfonylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid

C8H12F3NO5S — CID 104517723

IUPAC2-[2-methylsulfonylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C(=O)N(CC(=O)O)CC(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C8H12F3NO5S/c1-5(18(2,16)17)7(15)12(3-6(13)14)4-8(9,10)11/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyTYDPPCMTGAVFAN-UHFFFAOYSA-N
MW291.25 g/mol
LogP-0.10
Rot. Bonds5

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

2-[2-methylsulfonylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 104517723) has the molecular formula C8H12F3NO5S and a molecular weight of 291.25 g/mol. Its IUPAC name is 2-[2-methylsulfonylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-methylsulfonylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID104517723
Molecular FormulaC8H12F3NO5S
Molecular Weight291.25 g/mol
Exact Mass291.04
IUPAC Name2-[2-methylsulfonylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C(=O)N(CC(=O)O)CC(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C8H12F3NO5S/c1-5(18(2,16)17)7(15)12(3-6(13)14)4-8(9,10)11/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyTYDPPCMTGAVFAN-UHFFFAOYSA-N
XLogP-0.10
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methylsulfonylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[2-methylsulfonylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 104517723) is 2-[2-methylsulfonylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-methylsulfonylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[2-methylsulfonylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid is CC(C(=O)N(CC(=O)O)CC(F)(F)F)S(C)(=O)=O.
What is the InChIKey of 2-[2-methylsulfonylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is TYDPPCMTGAVFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO5S/c1-5(18(2,16)17)7(15)12(3-6(13)14)4-8(9,10)11/h5H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 2-[2-methylsulfonylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[2-methylsulfonylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 291.25 g/mol, XLogP of -0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylsulfonylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 104517723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).