(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;bis(2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid)

C33H29I8N3O10 — CID 87711475

About (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;bis(2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid)

(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;bis(2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid) (PubChem CID 87711475) has the molecular formula C33H29I8N3O10 and a molecular weight of 1642.84 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;bis(2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid).

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;bis(2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid)
• PubChem CID: 87711475
• Molecular Formula: C33H29I8N3O10
• Molecular Weight: 1642.84 g/mol
• Exact Mass: 1642.42
• IUPAC Name: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;bis(2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid)
• SMILES: N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O.O=C(O)C(Cc1ccc(O)cc1)N(I)I.O=C(O)C(Cc1ccc(O)cc1)N(I)I
• InChI: InChI=1S/C15H11I4NO4.2C9H9I2NO3/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;2*10-12(11)8(9(14)15)5-6-1-3-7(13)4-2-6/h1-2,4-5,12,21H,3,20H2,(H,22,23);2*1-4,8,13H,5H2,(H,14,15)/t12-;;/m0../s1
• InChIKey: LNMOGLGWNHGIDS-LTCKWSDVSA-N
• XLogP: 9.34
• TPSA: 214.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1642.84
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;bis(2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid)?

The IUPAC name of (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;bis(2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid) (CID 87711475) is (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;bis(2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid).

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

The canonical SMILES for (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;bis(2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid) is N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O.O=C(O)C(Cc1ccc(O)cc1)N(I)I.O=C(O)C(Cc1ccc(O)cc1)N(I)I.

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

The InChIKey is LNMOGLGWNHGIDS-LTCKWSDVSA-N. The full InChI is InChI=1S/C15H11I4NO4.2C9H9I2NO3/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;2*10-12(11)8(9(14)15)5-6-1-3-7(13)4-2-6/h1-2,4-5,12,21H,3,20H2,(H,22,23);2*1-4,8,13H,5H2,(H,14,15)/t12-;;/m0../s1.

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

(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;bis(2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid) has a molecular weight of 1642.84 g/mol, XLogP of 9.34, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;bis(2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid) is sourced from PubChem (CID 87711475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).