disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride

C15H13I4NNa2O4 — CID 173056053

About disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride

disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride (PubChem CID 173056053) has the molecular formula C15H13I4NNa2O4 and a molecular weight of 824.87 g/mol. Its IUPAC name is disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride.

Molecular Properties

• Compound Name: disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride
• PubChem CID: 173056053
• Molecular Formula: C15H13I4NNa2O4
• Molecular Weight: 824.87 g/mol
• Exact Mass: 824.68
• IUPAC Name: disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride
• SMILES: N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O.[H-].[H-].[Na+].[Na+]
• InChI: InChI=1S/C15H11I4NO4.2Na.2H/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;;;;/h1-2,4-5,12,21H,3,20H2,(H,22,23);;;;/q;2*+1;2*-1/t12-;;;;/m0..../s1
• InChIKey: MZHMPPUPACPQHN-KCOFNFEMSA-N
• XLogP: -1.21
• TPSA: 92.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	824.87
LogP ≤ 5	-1.21
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 disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride?

The IUPAC name of disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride (CID 173056053) is disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride.

What is the SMILES notation for disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride?

The canonical SMILES for disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride is N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O.[H-].[H-].[Na+].[Na+].

What is the InChIKey of disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride?

The InChIKey is MZHMPPUPACPQHN-KCOFNFEMSA-N. The full InChI is InChI=1S/C15H11I4NO4.2Na.2H/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;;;;/h1-2,4-5,12,21H,3,20H2,(H,22,23);;;;/q;2*+1;2*-1/t12-;;;;/m0..../s1.

What are the key properties of disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride?

disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride has a molecular weight of 824.87 g/mol, XLogP of -1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride is sourced from PubChem (CID 173056053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).