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

C19H20I4N2O4 — CID 13050885

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

2-(4-aminobutylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid (PubChem CID 13050885) has the molecular formula C19H20I4N2O4 and a molecular weight of 847.99 g/mol. Its IUPAC name is 2-(4-aminobutylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(4-aminobutylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
• PubChem CID: 13050885
• Molecular Formula: C19H20I4N2O4
• Molecular Weight: 847.99 g/mol
• Exact Mass: 847.76
• IUPAC Name: 2-(4-aminobutylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
• SMILES: NCCCCNC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
• InChI: InChI=1S/C19H20I4N2O4/c20-12-8-11(9-13(21)17(12)26)29-18-14(22)5-10(6-15(18)23)7-16(19(27)28)25-4-2-1-3-24/h5-6,8-9,16,25-26H,1-4,7,24H2,(H,27,28)
• InChIKey: DADKDJPNHHCOBS-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 104.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	847.99
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(4-aminobutylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid (CID 13050885) is 2-(4-aminobutylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid.

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

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

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

The InChIKey is DADKDJPNHHCOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20I4N2O4/c20-12-8-11(9-13(21)17(12)26)29-18-14(22)5-10(6-15(18)23)7-16(19(27)28)25-4-2-1-3-24/h5-6,8-9,16,25-26H,1-4,7,24H2,(H,27,28).

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

2-(4-aminobutylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid has a molecular weight of 847.99 g/mol, XLogP of 4.93, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminobutylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid is sourced from PubChem (CID 13050885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).