2-acetamido-3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propanoic acid

C10H16F3NO5S — CID 107768805

IUPAC2-acetamido-3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propanoic acid
SMILESCC(=O)NC(CS(=O)CCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO5S/c1-7(15)14-8(9(16)17)5-20(18)4-2-3-19-6-10(11,12)13/h8H,2-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyDALHVIFQEZUKJQ-UHFFFAOYSA-N
MW319.30 g/mol
LogP0.29
Rot. Bonds9

About 2-acetamido-3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propanoic acid

2-acetamido-3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propanoic acid (PubChem CID 107768805) has the molecular formula C10H16F3NO5S and a molecular weight of 319.30 g/mol. Its IUPAC name is 2-acetamido-3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propanoic acid
PubChem CID107768805
Molecular FormulaC10H16F3NO5S
Molecular Weight319.30 g/mol
Exact Mass319.07
IUPAC Name2-acetamido-3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propanoic acid
SMILESCC(=O)NC(CS(=O)CCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO5S/c1-7(15)14-8(9(16)17)5-20(18)4-2-3-19-6-10(11,12)13/h8H,2-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyDALHVIFQEZUKJQ-UHFFFAOYSA-N
XLogP0.29
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 50.29
H-Bond Donors ≤ 52
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 2-acetamido-3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propanoic acid (CID 107768805) is 2-acetamido-3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propanoic acid is CC(=O)NC(CS(=O)CCCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-acetamido-3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propanoic acid?
The InChIKey is DALHVIFQEZUKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO5S/c1-7(15)14-8(9(16)17)5-20(18)4-2-3-19-6-10(11,12)13/h8H,2-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-acetamido-3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propanoic acid?
2-acetamido-3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propanoic acid has a molecular weight of 319.30 g/mol, XLogP of 0.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propanoic acid is sourced from PubChem (CID 107768805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).