3-[2-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

C18H20F3N3O7S2 — CID 166425113

About 3-[2-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 166425113) has the molecular formula C18H20F3N3O7S2 and a molecular weight of 511.50 g/mol. Its IUPAC name is 3-[2-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[2-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 166425113
• Molecular Formula: C18H20F3N3O7S2
• Molecular Weight: 511.50 g/mol
• Exact Mass: 511.07
• IUPAC Name: 3-[2-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(COc2ccc(C(=O)NCCSSCCC(=O)O)cc2)no1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H19N3O5S2.C2HF3O2/c1-11-18-14(19-24-11)10-23-13-4-2-12(3-5-13)16(22)17-7-9-26-25-8-6-15(20)21;3-2(4,5)1(6)7/h2-5H,6-10H2,1H3,(H,17,22)(H,20,21);(H,6,7)
• InChIKey: RAELGQLYAYMSBQ-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 151.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.50
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[2-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 166425113) is 3-[2-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[2-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[2-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is Cc1nc(COc2ccc(C(=O)NCCSSCCC(=O)O)cc2)no1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[2-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is RAELGQLYAYMSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S2.C2HF3O2/c1-11-18-14(19-24-11)10-23-13-4-2-12(3-5-13)16(22)17-7-9-26-25-8-6-15(20)21;3-2(4,5)1(6)7/h2-5H,6-10H2,1H3,(H,17,22)(H,20,21);(H,6,7).

What are the key properties of 3-[2-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?

3-[2-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 511.50 g/mol, XLogP of 3.18, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166425113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).