dibenzyl 2-[(1S)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]propanedioate

C31H27NO6 — CID 135004623

About dibenzyl 2-[(1S)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]propanedioate

dibenzyl 2-[(1S)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]propanedioate (PubChem CID 135004623) has the molecular formula C31H27NO6 and a molecular weight of 509.56 g/mol. Its IUPAC name is dibenzyl 2-[(1S)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]propanedioate.

Molecular Properties

• Compound Name: dibenzyl 2-[(1S)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]propanedioate
• PubChem CID: 135004623
• Molecular Formula: C31H27NO6
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.18
• IUPAC Name: dibenzyl 2-[(1S)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]propanedioate
• SMILES: O=C(C[C@H](c1ccccc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)c1cccc[n+]1[O-]
• InChI: InChI=1S/C31H27NO6/c33-28(27-18-10-11-19-32(27)36)20-26(25-16-8-3-9-17-25)29(30(34)37-21-23-12-4-1-5-13-23)31(35)38-22-24-14-6-2-7-15-24/h1-19,26,29H,20-22H2/t26-/m1/s1
• InChIKey: XNGLDWNUGWZJKB-AREMUKBSSA-N
• XLogP: 4.78
• TPSA: 96.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(1S)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]propanedioate?

The IUPAC name of dibenzyl 2-[(1S)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]propanedioate (CID 135004623) is dibenzyl 2-[(1S)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]propanedioate.

What is the SMILES notation for dibenzyl 2-[(1S)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]propanedioate?

The canonical SMILES for dibenzyl 2-[(1S)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]propanedioate is O=C(C[C@H](c1ccccc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)c1cccc[n+]1[O-].

What is the InChIKey of dibenzyl 2-[(1S)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]propanedioate?

The InChIKey is XNGLDWNUGWZJKB-AREMUKBSSA-N. The full InChI is InChI=1S/C31H27NO6/c33-28(27-18-10-11-19-32(27)36)20-26(25-16-8-3-9-17-25)29(30(34)37-21-23-12-4-1-5-13-23)31(35)38-22-24-14-6-2-7-15-24/h1-19,26,29H,20-22H2/t26-/m1/s1.

What are the key properties of dibenzyl 2-[(1S)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]propanedioate?

dibenzyl 2-[(1S)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]propanedioate has a molecular weight of 509.56 g/mol, XLogP of 4.78, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 2-[(1S)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]propanedioate is sourced from PubChem (CID 135004623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).