Tyropanoate

C₁₅H₁₈I₃NO₃ — CID 5611

About Tyropanoate

Tyropanoate (PubChem CID 5611) has the molecular formula C₁₅H₁₈I₃NO₃ and a molecular weight of 641.02 g/mol. Its IUPAC name is 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid.

Molecular Properties

• Compound Name: Tyropanoate
• PubChem CID: 5611
• Molecular Formula: C₁₅H₁₈I₃NO₃
• Molecular Weight: 641.02 g/mol
• Exact Mass: 640.84
• IUPAC Name: 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid
• SMILES: CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I
• InChI: InChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: YMOXVLQZFAUUKI-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.02
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tyropanoate?

The IUPAC name of Tyropanoate (CID 5611) is 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid.

What is the SMILES notation for Tyropanoate?

The canonical SMILES for Tyropanoate is CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I.

What is the InChIKey of Tyropanoate?

The InChIKey is YMOXVLQZFAUUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22).

What are the key properties of Tyropanoate?

Tyropanoate has a molecular weight of 641.02 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Tyropanoate is sourced from PubChem (CID 5611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5611 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2785 — approved-drug record (CC BY-SA 4.0)

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