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

C14H18F3NO5S3 — CID 167904805

IUPAC3-[2-(3-thiophen-2-ylpropanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)CCc1cccs1
InChIInChI=1S/C12H17NO3S3.C2HF3O2/c14-11(4-3-10-2-1-7-17-10)13-6-9-19-18-8-5-12(15)16;3-2(4,5)1(6)7/h1-2,7H,3-6,8-9H2,(H,13,14)(H,15,16);(H,6,7)
InChIKeyUOEVFTMYFWSMFX-UHFFFAOYSA-N
MW433.50 g/mol
LogP3.29
Rot. Bonds10

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

3-[2-(3-thiophen-2-ylpropanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 167904805) has the molecular formula C14H18F3NO5S3 and a molecular weight of 433.50 g/mol. Its IUPAC name is 3-[2-(3-thiophen-2-ylpropanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-(3-thiophen-2-ylpropanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID167904805
Molecular FormulaC14H18F3NO5S3
Molecular Weight433.50 g/mol
Exact Mass433.03
IUPAC Name3-[2-(3-thiophen-2-ylpropanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)CCc1cccs1
InChIInChI=1S/C12H17NO3S3.C2HF3O2/c14-11(4-3-10-2-1-7-17-10)13-6-9-19-18-8-5-12(15)16;3-2(4,5)1(6)7/h1-2,7H,3-6,8-9H2,(H,13,14)(H,15,16);(H,6,7)
InChIKeyUOEVFTMYFWSMFX-UHFFFAOYSA-N
XLogP3.29
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(3-thiophen-2-ylpropanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-(3-thiophen-2-ylpropanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 167904805) is 3-[2-(3-thiophen-2-ylpropanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-(3-thiophen-2-ylpropanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-(3-thiophen-2-ylpropanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)CCc1cccs1.
What is the InChIKey of 3-[2-(3-thiophen-2-ylpropanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UOEVFTMYFWSMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S3.C2HF3O2/c14-11(4-3-10-2-1-7-17-10)13-6-9-19-18-8-5-12(15)16;3-2(4,5)1(6)7/h1-2,7H,3-6,8-9H2,(H,13,14)(H,15,16);(H,6,7).
What are the key properties of 3-[2-(3-thiophen-2-ylpropanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-(3-thiophen-2-ylpropanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 433.50 g/mol, XLogP of 3.29, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-thiophen-2-ylpropanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167904805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).