5-acetyloxy-2-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid

C23H22F3N3O9 — CID 67651066

About 5-acetyloxy-2-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid

5-acetyloxy-2-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67651066) has the molecular formula C23H22F3N3O9 and a molecular weight of 541.44 g/mol. Its IUPAC name is 5-acetyloxy-2-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-acetyloxy-2-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 67651066
• Molecular Formula: C23H22F3N3O9
• Molecular Weight: 541.44 g/mol
• Exact Mass: 541.13
• IUPAC Name: 5-acetyloxy-2-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)OCCC(=O)C(NC(=O)c1ccc(C=NN)cc1)(Oc1ccccc1)C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H21N3O7.C2HF3O2/c1-14(25)30-12-11-18(26)21(20(28)29,31-17-5-3-2-4-6-17)24-19(27)16-9-7-15(8-10-16)13-23-22;3-2(4,5)1(6)7/h2-10,13H,11-12,22H2,1H3,(H,24,27)(H,28,29);(H,6,7)
• InChIKey: CKFPDYXMOIAWMN-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 194.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.44
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-acetyloxy-2-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-acetyloxy-2-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid (CID 67651066) is 5-acetyloxy-2-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-acetyloxy-2-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-acetyloxy-2-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid is CC(=O)OCCC(=O)C(NC(=O)c1ccc(C=NN)cc1)(Oc1ccccc1)C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 5-acetyloxy-2-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is CKFPDYXMOIAWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O7.C2HF3O2/c1-14(25)30-12-11-18(26)21(20(28)29,31-17-5-3-2-4-6-17)24-19(27)16-9-7-15(8-10-16)13-23-22;3-2(4,5)1(6)7/h2-10,13H,11-12,22H2,1H3,(H,24,27)(H,28,29);(H,6,7).

What are the key properties of 5-acetyloxy-2-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid?

5-acetyloxy-2-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 541.44 g/mol, XLogP of 1.72, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyloxy-2-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67651066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).