3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid

C8H14F3NO5S — CID 122069202

IUPAC3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)CCOCC(F)(F)F
InChIInChI=1S/C8H14F3NO5S/c1-12(3-2-7(13)14)18(15,16)5-4-17-6-8(9,10)11/h2-6H2,1H3,(H,13,14)
InChIKeyGRPXGYHIXNNOQU-UHFFFAOYSA-N
MW293.26 g/mol
LogP0.30
Rot. Bonds8

About 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid

3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid (PubChem CID 122069202) has the molecular formula C8H14F3NO5S and a molecular weight of 293.26 g/mol. Its IUPAC name is 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid
PubChem CID122069202
Molecular FormulaC8H14F3NO5S
Molecular Weight293.26 g/mol
Exact Mass293.05
IUPAC Name3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)CCOCC(F)(F)F
InChIInChI=1S/C8H14F3NO5S/c1-12(3-2-7(13)14)18(15,16)5-4-17-6-8(9,10)11/h2-6H2,1H3,(H,13,14)
InChIKeyGRPXGYHIXNNOQU-UHFFFAOYSA-N
XLogP0.30
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid (CID 122069202) is 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid is CN(CCC(=O)O)S(=O)(=O)CCOCC(F)(F)F.
What is the InChIKey of 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid?
The InChIKey is GRPXGYHIXNNOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO5S/c1-12(3-2-7(13)14)18(15,16)5-4-17-6-8(9,10)11/h2-6H2,1H3,(H,13,14).
What are the key properties of 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid?
3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid has a molecular weight of 293.26 g/mol, XLogP of 0.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid is sourced from PubChem (CID 122069202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).