2-(2,2-dimethylpropanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid

C20H19I4NO5 — CID 118963263

About 2-(2,2-dimethylpropanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid

2-(2,2-dimethylpropanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid (PubChem CID 118963263) has the molecular formula C20H19I4NO5 and a molecular weight of 860.99 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(2,2-dimethylpropanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
• PubChem CID: 118963263
• Molecular Formula: C20H19I4NO5
• Molecular Weight: 860.99 g/mol
• Exact Mass: 860.74
• IUPAC Name: 2-(2,2-dimethylpropanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
• SMILES: CC(C)(C)C(=O)NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
• InChI: InChI=1S/C20H19I4NO5/c1-20(2,3)19(29)25-15(18(27)28)6-9-4-13(23)17(14(24)5-9)30-10-7-11(21)16(26)12(22)8-10/h4-5,7-8,15,26H,6H2,1-3H3,(H,25,29)(H,27,28)
• InChIKey: XILICQTVSTZSPM-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.99
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid?

The IUPAC name of 2-(2,2-dimethylpropanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid (CID 118963263) is 2-(2,2-dimethylpropanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid.

What is the SMILES notation for 2-(2,2-dimethylpropanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid?

The canonical SMILES for 2-(2,2-dimethylpropanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid is CC(C)(C)C(=O)NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O.

What is the InChIKey of 2-(2,2-dimethylpropanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid?

The InChIKey is XILICQTVSTZSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19I4NO5/c1-20(2,3)19(29)25-15(18(27)28)6-9-4-13(23)17(14(24)5-9)30-10-7-11(21)16(26)12(22)8-10/h4-5,7-8,15,26H,6H2,1-3H3,(H,25,29)(H,27,28).

What are the key properties of 2-(2,2-dimethylpropanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid?

2-(2,2-dimethylpropanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid has a molecular weight of 860.99 g/mol, XLogP of 5.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-dimethylpropanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid is sourced from PubChem (CID 118963263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).