(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid

C15H12I3NO4 — CID 5920

IUPAC(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
SMILESN[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIInChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
InChIKeyAUYYCJSJGJYCDS-LBPRGKRZSA-N
MW650.98 g/mol
LogP3.95
Rot. Bonds5

About (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid

(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid (PubChem CID 5920) has the molecular formula C15H12I3NO4 and a molecular weight of 650.98 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
PubChem CID5920
Molecular FormulaC15H12I3NO4
Molecular Weight650.98 g/mol
Exact Mass650.79
IUPAC Name(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
SMILESN[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIInChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
InChIKeyAUYYCJSJGJYCDS-LBPRGKRZSA-N
XLogP3.95
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.98
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Thyroxine
CID 5819
Tiratricol
CID 5803
3-Iodo-L-Tyrosine
CID 439744
3,5-diiodo-DL-thyronine
CID 123675
Liothyronine Sodium
CID 23666110
3-Iodothyronamine
CID 9950514
Tetraiodothyroacetic acid
CID 65552
D-Thyroxine
CID 8730
Dextrothyroxine Sodium Anhydrous
CID 23690433
3',5',3-Triiodothyronine
CID 644280
3,5-Diiodothyropropionic acid
CID 160565
Thyroxine sulfate
CID 131742

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid (CID 5920) is (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid is N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid?
The InChIKey is AUYYCJSJGJYCDS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid?
(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid has a molecular weight of 650.98 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid is sourced from PubChem (CID 5920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).