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

C17H14I3NO5 — CID 18628327

IUPAC2-acetamido-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
SMILESCC(=O)NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIInChI=1S/C17H14I3NO5/c1-8(22)21-14(17(24)25)6-9-4-12(19)16(13(20)5-9)26-10-2-3-15(23)11(18)7-10/h2-5,7,14,23H,6H2,1H3,(H,21,22)(H,24,25)
InChIKeyXEXXOMFNYFGPBX-UHFFFAOYSA-N
MW693.01 g/mol
LogP4.13
Rot. Bonds6

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

2-acetamido-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid (PubChem CID 18628327) has the molecular formula C17H14I3NO5 and a molecular weight of 693.01 g/mol. Its IUPAC name is 2-acetamido-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
PubChem CID18628327
Molecular FormulaC17H14I3NO5
Molecular Weight693.01 g/mol
Exact Mass692.80
IUPAC Name2-acetamido-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
SMILESCC(=O)NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIInChI=1S/C17H14I3NO5/c1-8(22)21-14(17(24)25)6-9-4-12(19)16(13(20)5-9)26-10-2-3-15(23)11(18)7-10/h2-5,7,14,23H,6H2,1H3,(H,21,22)(H,24,25)
InChIKeyXEXXOMFNYFGPBX-UHFFFAOYSA-N
XLogP4.13
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.01
LogP ≤ 54.13
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

2-[(2-bromoacetyl)amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 18961443
3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-(prop-1-en-2-yloxycarbonylamino)propanoic acid
CID 89334749
(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]propanoic acid;hydrochloride
CID 71310788
CID 87421648
CID 87421648
2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 53462828
ethyl 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate
CID 15920315
(2S)-2-[(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 54024134
2-(2,2-dimethylpropanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 118963263
(2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 12831641
3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 12831640
[[1-carboxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]ethyl]amino]thallium
CID 143661206
3-(4-hydroxy-3-iodophenyl)-2-(methoxycarbonylamino)propanoic acid
CID 22084039

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid (CID 18628327) is 2-acetamido-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid is CC(=O)NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid?
The InChIKey is XEXXOMFNYFGPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14I3NO5/c1-8(22)21-14(17(24)25)6-9-4-12(19)16(13(20)5-9)26-10-2-3-15(23)11(18)7-10/h2-5,7,14,23H,6H2,1H3,(H,21,22)(H,24,25).
What are the key properties of 2-acetamido-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid?
2-acetamido-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid has a molecular weight of 693.01 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid is sourced from PubChem (CID 18628327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).