3-[2-(2-ethylbutanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

C13H22F3NO5S2 — CID 166331110

IUPAC3-[2-(2-ethylbutanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCC(CC)C(=O)NCCSSCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H21NO3S2.C2HF3O2/c1-3-9(4-2)11(15)12-6-8-17-16-7-5-10(13)14;3-2(4,5)1(6)7/h9H,3-8H2,1-2H3,(H,12,15)(H,13,14);(H,6,7)
InChIKeyJVHDFGQWJSFQLZ-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.03
Rot. Bonds10

About 3-[2-(2-ethylbutanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-(2-ethylbutanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 166331110) has the molecular formula C13H22F3NO5S2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 3-[2-(2-ethylbutanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-(2-ethylbutanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID166331110
Molecular FormulaC13H22F3NO5S2
Molecular Weight393.45 g/mol
Exact Mass393.09
IUPAC Name3-[2-(2-ethylbutanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCC(CC)C(=O)NCCSSCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H21NO3S2.C2HF3O2/c1-3-9(4-2)11(15)12-6-8-17-16-7-5-10(13)14;3-2(4,5)1(6)7/h9H,3-8H2,1-2H3,(H,12,15)(H,13,14);(H,6,7)
InChIKeyJVHDFGQWJSFQLZ-UHFFFAOYSA-N
XLogP3.03
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-ethylbutanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-(2-ethylbutanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 166331110) is 3-[2-(2-ethylbutanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-(2-ethylbutanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-(2-ethylbutanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is CCC(CC)C(=O)NCCSSCCC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-(2-ethylbutanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JVHDFGQWJSFQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S2.C2HF3O2/c1-3-9(4-2)11(15)12-6-8-17-16-7-5-10(13)14;3-2(4,5)1(6)7/h9H,3-8H2,1-2H3,(H,12,15)(H,13,14);(H,6,7).
What are the key properties of 3-[2-(2-ethylbutanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-(2-ethylbutanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 393.45 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-ethylbutanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166331110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).