3-[[4-[5-[4-(2-cyanophenyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid

C27H24N4O3 — CID 59781771

About 3-[[4-[5-[4-(2-cyanophenyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid

3-[[4-[5-[4-(2-cyanophenyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid (PubChem CID 59781771) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-[[4-[5-[4-(2-cyanophenyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[5-[4-(2-cyanophenyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
• PubChem CID: 59781771
• Molecular Formula: C27H24N4O3
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.18
• IUPAC Name: 3-[[4-[5-[4-(2-cyanophenyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
• SMILES: CCc1cc(-c2nc(-c3ccc(CNCCC(=O)O)cc3)no2)ccc1-c1ccccc1C#N
• InChI: InChI=1S/C27H24N4O3/c1-2-19-15-21(11-12-24(19)23-6-4-3-5-22(23)16-28)27-30-26(31-34-27)20-9-7-18(8-10-20)17-29-14-13-25(32)33/h3-12,15,29H,2,13-14,17H2,1H3,(H,32,33)
• InChIKey: WSWUANFCVMIKIH-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 112.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[4-(2-cyanophenyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid?

The IUPAC name of 3-[[4-[5-[4-(2-cyanophenyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid (CID 59781771) is 3-[[4-[5-[4-(2-cyanophenyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid.

What is the SMILES notation for 3-[[4-[5-[4-(2-cyanophenyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid?

The canonical SMILES for 3-[[4-[5-[4-(2-cyanophenyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid is CCc1cc(-c2nc(-c3ccc(CNCCC(=O)O)cc3)no2)ccc1-c1ccccc1C#N.

What is the InChIKey of 3-[[4-[5-[4-(2-cyanophenyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid?

The InChIKey is WSWUANFCVMIKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-2-19-15-21(11-12-24(19)23-6-4-3-5-22(23)16-28)27-30-26(31-34-27)20-9-7-18(8-10-20)17-29-14-13-25(32)33/h3-12,15,29H,2,13-14,17H2,1H3,(H,32,33).

What are the key properties of 3-[[4-[5-[4-(2-cyanophenyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid?

3-[[4-[5-[4-(2-cyanophenyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid has a molecular weight of 452.51 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-[4-(2-cyanophenyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 59781771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).