2,3,3-trideuterio-3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-hydroxypropanoic acid

C16H12F3IN2O5 — CID 169445374

About 2,3,3-trideuterio-3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-hydroxypropanoic acid

2,3,3-trideuterio-3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-hydroxypropanoic acid (PubChem CID 169445374) has the molecular formula C16H12F3IN2O5 and a molecular weight of 499.20 g/mol. Its IUPAC name is 2,3,3-trideuterio-3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2,3,3-trideuterio-3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-hydroxypropanoic acid
• PubChem CID: 169445374
• Molecular Formula: C16H12F3IN2O5
• Molecular Weight: 499.20 g/mol
• Exact Mass: 498.99
• IUPAC Name: 2,3,3-trideuterio-3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-hydroxypropanoic acid
• SMILES: [2H]C([2H])(ONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F)C([2H])(O)C(=O)O
• InChI: InChI=1S/C16H12F3IN2O5/c17-9-3-2-8(15(24)22-27-6-12(23)16(25)26)14(13(9)19)21-11-4-1-7(20)5-10(11)18/h1-5,12,21,23H,6H2,(H,22,24)(H,25,26)/i6D2,12D
• InChIKey: ZRQGYXROXZTNHA-GUJSMHJNSA-N
• XLogP: 2.56
• TPSA: 107.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.20
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trideuterio-3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-hydroxypropanoic acid?

The IUPAC name of 2,3,3-trideuterio-3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-hydroxypropanoic acid (CID 169445374) is 2,3,3-trideuterio-3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-hydroxypropanoic acid.

What is the SMILES notation for 2,3,3-trideuterio-3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-hydroxypropanoic acid?

The canonical SMILES for 2,3,3-trideuterio-3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-hydroxypropanoic acid is [2H]C([2H])(ONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F)C([2H])(O)C(=O)O.

What is the InChIKey of 2,3,3-trideuterio-3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-hydroxypropanoic acid?

The InChIKey is ZRQGYXROXZTNHA-GUJSMHJNSA-N. The full InChI is InChI=1S/C16H12F3IN2O5/c17-9-3-2-8(15(24)22-27-6-12(23)16(25)26)14(13(9)19)21-11-4-1-7(20)5-10(11)18/h1-5,12,21,23H,6H2,(H,22,24)(H,25,26)/i6D2,12D.

What are the key properties of 2,3,3-trideuterio-3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-hydroxypropanoic acid?

2,3,3-trideuterio-3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-hydroxypropanoic acid has a molecular weight of 499.20 g/mol, XLogP of 2.56, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3-trideuterio-3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-hydroxypropanoic acid is sourced from PubChem (CID 169445374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).