3-[[4-[5-[1,2-bis(3,5-dimethylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid

C30H33N3O3 — CID 174704681

About 3-[[4-[5-[1,2-bis(3,5-dimethylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid

3-[[4-[5-[1,2-bis(3,5-dimethylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid (PubChem CID 174704681) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is 3-[[4-[5-[1,2-bis(3,5-dimethylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[5-[1,2-bis(3,5-dimethylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
• PubChem CID: 174704681
• Molecular Formula: C30H33N3O3
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.25
• IUPAC Name: 3-[[4-[5-[1,2-bis(3,5-dimethylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
• SMILES: Cc1cc(C)cc(CC(c2cc(C)cc(C)c2)c2nc(-c3ccc(CNCCC(=O)O)cc3)no2)c1
• InChI: InChI=1S/C30H33N3O3/c1-19-11-20(2)14-24(13-19)17-27(26-15-21(3)12-22(4)16-26)30-32-29(33-36-30)25-7-5-23(6-8-25)18-31-10-9-28(34)35/h5-8,11-16,27,31H,9-10,17-18H2,1-4H3,(H,34,35)
• InChIKey: AOMWYXPIUANAOT-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 88.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[1,2-bis(3,5-dimethylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid?

The IUPAC name of 3-[[4-[5-[1,2-bis(3,5-dimethylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid (CID 174704681) is 3-[[4-[5-[1,2-bis(3,5-dimethylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid.

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

The canonical SMILES for 3-[[4-[5-[1,2-bis(3,5-dimethylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid is Cc1cc(C)cc(CC(c2cc(C)cc(C)c2)c2nc(-c3ccc(CNCCC(=O)O)cc3)no2)c1.

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

The InChIKey is AOMWYXPIUANAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-19-11-20(2)14-24(13-19)17-27(26-15-21(3)12-22(4)16-26)30-32-29(33-36-30)25-7-5-23(6-8-25)18-31-10-9-28(34)35/h5-8,11-16,27,31H,9-10,17-18H2,1-4H3,(H,34,35).

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

3-[[4-[5-[1,2-bis(3,5-dimethylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid has a molecular weight of 483.61 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-[1,2-bis(3,5-dimethylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 174704681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).