3-[2-[[2-(2-methylpropoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

C18H24F3NO6S2 — CID 166422633

IUPAC3-[2-[[2-(2-methylpropoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)COc1ccccc1C(=O)NCCSSCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23NO4S2.C2HF3O2/c1-12(2)11-21-14-6-4-3-5-13(14)16(20)17-8-10-23-22-9-7-15(18)19;3-2(4,5)1(6)7/h3-6,12H,7-11H2,1-2H3,(H,17,20)(H,18,19);(H,6,7)
InChIKeyKDRBFARKQWXESX-UHFFFAOYSA-N
MW471.52 g/mol
LogP3.94
Rot. Bonds11

About 3-[2-[[2-(2-methylpropoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-[[2-(2-methylpropoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 166422633) has the molecular formula C18H24F3NO6S2 and a molecular weight of 471.52 g/mol. Its IUPAC name is 3-[2-[[2-(2-methylpropoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[[2-(2-methylpropoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID166422633
Molecular FormulaC18H24F3NO6S2
Molecular Weight471.52 g/mol
Exact Mass471.10
IUPAC Name3-[2-[[2-(2-methylpropoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)COc1ccccc1C(=O)NCCSSCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23NO4S2.C2HF3O2/c1-12(2)11-21-14-6-4-3-5-13(14)16(20)17-8-10-23-22-9-7-15(18)19;3-2(4,5)1(6)7/h3-6,12H,7-11H2,1-2H3,(H,17,20)(H,18,19);(H,6,7)
InChIKeyKDRBFARKQWXESX-UHFFFAOYSA-N
XLogP3.94
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.94
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-phenoxyethoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid
CID 166422652
3-[2-[3-(2-propan-2-ylphenoxy)propanoylamino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422619
3-[2-[(2-chloro-4-fluorobenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167885696
3-[(2-ethoxybenzoyl)amino]propanoic acid
CID 665917
3-[2-(2-ethylbutanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166331110
2-ethoxy-N-[3-(2-methylpropoxy)propyl]benzamide
CID 134042472
3-[2-(2-methylpropoxy)phenyl]propanoic acid
CID 82161462
3-[(2-methoxybenzoyl)amino]propanoic acid
CID 67981005
3-[2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167966827
5-[(2-propan-2-yloxybenzoyl)amino]pentanoic acid
CID 119235201
3-hydroxy-2-[[2-(2-methylpropoxy)benzoyl]amino]propanoic acid
CID 3102731
3-[[4-(2-methylpropoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121063

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(2-methylpropoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[[2-(2-methylpropoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 166422633) is 3-[2-[[2-(2-methylpropoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[[2-(2-methylpropoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[[2-(2-methylpropoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is CC(C)COc1ccccc1C(=O)NCCSSCCC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[[2-(2-methylpropoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KDRBFARKQWXESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S2.C2HF3O2/c1-12(2)11-21-14-6-4-3-5-13(14)16(20)17-8-10-23-22-9-7-15(18)19;3-2(4,5)1(6)7/h3-6,12H,7-11H2,1-2H3,(H,17,20)(H,18,19);(H,6,7).
What are the key properties of 3-[2-[[2-(2-methylpropoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-[[2-(2-methylpropoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 471.52 g/mol, XLogP of 3.94, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(2-methylpropoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166422633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).