3-[2-[3-(2-propan-2-ylphenoxy)propanoylamino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

C19H26F3NO6S2 — CID 166422619

IUPAC3-[2-[3-(2-propan-2-ylphenoxy)propanoylamino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)c1ccccc1OCCC(=O)NCCSSCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25NO4S2.C2HF3O2/c1-13(2)14-5-3-4-6-15(14)22-10-7-16(19)18-9-12-24-23-11-8-17(20)21;3-2(4,5)1(6)7/h3-6,13H,7-12H2,1-2H3,(H,18,19)(H,20,21);(H,6,7)
InChIKeyQLYIGMUNIIZLJI-UHFFFAOYSA-N
MW485.55 g/mol
LogP4.18
Rot. Bonds12

About 3-[2-[3-(2-propan-2-ylphenoxy)propanoylamino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-[3-(2-propan-2-ylphenoxy)propanoylamino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 166422619) has the molecular formula C19H26F3NO6S2 and a molecular weight of 485.55 g/mol. Its IUPAC name is 3-[2-[3-(2-propan-2-ylphenoxy)propanoylamino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[3-(2-propan-2-ylphenoxy)propanoylamino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID166422619
Molecular FormulaC19H26F3NO6S2
Molecular Weight485.55 g/mol
Exact Mass485.12
IUPAC Name3-[2-[3-(2-propan-2-ylphenoxy)propanoylamino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)c1ccccc1OCCC(=O)NCCSSCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25NO4S2.C2HF3O2/c1-13(2)14-5-3-4-6-15(14)22-10-7-16(19)18-9-12-24-23-11-8-17(20)21;3-2(4,5)1(6)7/h3-6,13H,7-12H2,1-2H3,(H,18,19)(H,20,21);(H,6,7)
InChIKeyQLYIGMUNIIZLJI-UHFFFAOYSA-N
XLogP4.18
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 54.18
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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Related Compounds

3-[2-[[2-(2-methylpropoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422633
4-[2-(2-propan-2-ylphenoxy)ethylcarbamoylamino]butanoic acid
CID 122001770
3-(2-aminophenyl)-N-[2-(2-propan-2-ylphenoxy)ethyl]propanamide;hydrochloride
CID 120610734
3-[2-(2-ethylbutanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166331110
2-(4-bromophenyl)-N-[2-(2-propan-2-ylphenoxy)ethyl]acetamide
CID 113100170
3-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422793
N-[2-(2-propan-2-ylphenoxy)ethyl]aniline
CID 54796175
3-[2-[(3-benzamido-3-phenylpropanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422660
4-[3-(2-methylphenoxy)propanoylamino]butanoic acid
CID 43239219
3-[2-[(1R)-1-aminoethyl]phenoxy]-N-ethylpropanamide
CID 63367057
3-[2-[[2-(2-phenoxyethoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid
CID 166422652
1-[3-(dimethylamino)propyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972198

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(2-propan-2-ylphenoxy)propanoylamino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[3-(2-propan-2-ylphenoxy)propanoylamino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 166422619) is 3-[2-[3-(2-propan-2-ylphenoxy)propanoylamino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[3-(2-propan-2-ylphenoxy)propanoylamino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[3-(2-propan-2-ylphenoxy)propanoylamino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is CC(C)c1ccccc1OCCC(=O)NCCSSCCC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[3-(2-propan-2-ylphenoxy)propanoylamino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QLYIGMUNIIZLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S2.C2HF3O2/c1-13(2)14-5-3-4-6-15(14)22-10-7-16(19)18-9-12-24-23-11-8-17(20)21;3-2(4,5)1(6)7/h3-6,13H,7-12H2,1-2H3,(H,18,19)(H,20,21);(H,6,7).
What are the key properties of 3-[2-[3-(2-propan-2-ylphenoxy)propanoylamino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-[3-(2-propan-2-ylphenoxy)propanoylamino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 485.55 g/mol, XLogP of 4.18, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(2-propan-2-ylphenoxy)propanoylamino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166422619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).