3-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

C15H15Cl3F3NO6S2 — CID 166422793

IUPAC3-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H14Cl3NO4S2.C2HF3O2/c14-8-5-10(16)11(6-9(8)15)21-7-12(18)17-2-4-23-22-3-1-13(19)20;3-2(4,5)1(6)7/h5-6H,1-4,7H2,(H,17,18)(H,19,20);(H,6,7)
InChIKeyAEMFFZMEQGARFN-UHFFFAOYSA-N
MW532.77 g/mol
LogP4.63
Rot. Bonds10

About 3-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 166422793) has the molecular formula C15H15Cl3F3NO6S2 and a molecular weight of 532.77 g/mol. Its IUPAC name is 3-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID166422793
Molecular FormulaC15H15Cl3F3NO6S2
Molecular Weight532.77 g/mol
Exact Mass530.94
IUPAC Name3-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H14Cl3NO4S2.C2HF3O2/c14-8-5-10(16)11(6-9(8)15)21-7-12(18)17-2-4-23-22-3-1-13(19)20;3-2(4,5)1(6)7/h5-6H,1-4,7H2,(H,17,18)(H,19,20);(H,6,7)
InChIKeyAEMFFZMEQGARFN-UHFFFAOYSA-N
XLogP4.63
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.77
LogP ≤ 54.63
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'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-(2-acetamidoethyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 2454817
2-(2,4,5-trichlorophenoxy)-N-(2,2,2-trifluoroethoxy)acetamide
CID 81340218
N-[(E)-pent-3-enyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 115627905
3-[2-[(2-chloro-4-fluorobenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167885696
4-[[2-(2,5-dichlorophenoxy)acetyl]amino]butanoic acid
CID 43241696
3-[2-[3-(2-propan-2-ylphenoxy)propanoylamino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422619
2-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]ethylsulfanyl]acetic acid
CID 119241786
N-(2,3-dihydroxypropyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 66176024
(2S)-2-hydroxy-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid
CID 107833784
N-[2-(2-methoxyphenoxy)ethyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 27894835
3-[2-[[2-(3-methylphenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid
CID 166422763
4-[[2-(2-chlorophenoxy)acetyl]amino]butanoic acid
CID 43239206

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 166422793) is 3-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)COc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 3-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AEMFFZMEQGARFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl3NO4S2.C2HF3O2/c14-8-5-10(16)11(6-9(8)15)21-7-12(18)17-2-4-23-22-3-1-13(19)20;3-2(4,5)1(6)7/h5-6H,1-4,7H2,(H,17,18)(H,19,20);(H,6,7).
What are the key properties of 3-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 532.77 g/mol, XLogP of 4.63, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166422793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).