3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]naphthalen-1-yl]methylamino]propanoic acid

C28H29N3O3 — CID 121333805

About 3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]naphthalen-1-yl]methylamino]propanoic acid

3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]naphthalen-1-yl]methylamino]propanoic acid (PubChem CID 121333805) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]naphthalen-1-yl]methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]naphthalen-1-yl]methylamino]propanoic acid
• PubChem CID: 121333805
• Molecular Formula: C28H29N3O3
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.22
• IUPAC Name: 3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]naphthalen-1-yl]methylamino]propanoic acid
• SMILES: CCCC/C(=C\c1nnc(-c2ccc(CNCCC(=O)O)c3ccccc23)o1)c1ccccc1
• InChI: InChI=1S/C28H29N3O3/c1-2-3-9-21(20-10-5-4-6-11-20)18-26-30-31-28(34-26)25-15-14-22(19-29-17-16-27(32)33)23-12-7-8-13-24(23)25/h4-8,10-15,18,29H,2-3,9,16-17,19H2,1H3,(H,32,33)/b21-18+
• InChIKey: GNTFPUGAJCLGEP-DYTRJAOYSA-N
• XLogP: 6.18
• TPSA: 88.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	6.18
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-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]naphthalen-1-yl]methylamino]propanoic acid?

The IUPAC name of 3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]naphthalen-1-yl]methylamino]propanoic acid (CID 121333805) is 3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]naphthalen-1-yl]methylamino]propanoic acid.

What is the SMILES notation for 3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]naphthalen-1-yl]methylamino]propanoic acid?

The canonical SMILES for 3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]naphthalen-1-yl]methylamino]propanoic acid is CCCC/C(=C\c1nnc(-c2ccc(CNCCC(=O)O)c3ccccc23)o1)c1ccccc1.

What is the InChIKey of 3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]naphthalen-1-yl]methylamino]propanoic acid?

The InChIKey is GNTFPUGAJCLGEP-DYTRJAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-2-3-9-21(20-10-5-4-6-11-20)18-26-30-31-28(34-26)25-15-14-22(19-29-17-16-27(32)33)23-12-7-8-13-24(23)25/h4-8,10-15,18,29H,2-3,9,16-17,19H2,1H3,(H,32,33)/b21-18+.

What are the key properties of 3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]naphthalen-1-yl]methylamino]propanoic acid?

3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]naphthalen-1-yl]methylamino]propanoic acid has a molecular weight of 455.56 g/mol, XLogP of 6.18, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]naphthalen-1-yl]methylamino]propanoic acid is sourced from PubChem (CID 121333805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).