(E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid

C₁₅H₁₆N₂O₄ — CID 120692951

About (E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid

(E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid (PubChem CID 120692951) has the molecular formula C₁₅H₁₆N₂O₄ and a molecular weight of 288.30 g/mol. Its IUPAC name is (E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid.

Molecular Properties

• Compound Name: (E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid
• PubChem CID: 120692951
• Molecular Formula: C₁₅H₁₆N₂O₄
• Molecular Weight: 288.30 g/mol
• Exact Mass: 288.11
• IUPAC Name: (E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid
• SMILES: C/C=C/CC(NC(=O)COc1ccc(C#N)cc1)C(=O)O
• InChI: InChI=1S/C15H16N2O4/c1-2-3-4-13(15(19)20)17-14(18)10-21-12-7-5-11(9-16)6-8-12/h2-3,5-8,13H,4,10H2,1H3,(H,17,18)(H,19,20)/b3-2+
• InChIKey: HWRVKGZRGAJTMJ-NSCUHMNNSA-N
• XLogP: 1.47
• TPSA: 99.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	288.30
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid?

The IUPAC name of (E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid (CID 120692951) is (E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid.

What is the SMILES notation for (E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid?

The canonical SMILES for (E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)COc1ccc(C#N)cc1)C(=O)O.

What is the InChIKey of (E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid?

The InChIKey is HWRVKGZRGAJTMJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-2-3-4-13(15(19)20)17-14(18)10-21-12-7-5-11(9-16)6-8-12/h2-3,5-8,13H,4,10H2,1H3,(H,17,18)(H,19,20)/b3-2+.

What are the key properties of (E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid?

(E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid has a molecular weight of 288.30 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120692951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 120692951 — identifiers, structure, computed properties (public domain)

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