ethyl 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate

C17H16I3NO4 — CID 15920315

IUPACethyl 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate
SMILESCCOC(=O)C(N)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIInChI=1S/C17H16I3NO4/c1-2-24-17(23)14(21)7-9-5-12(19)16(13(20)6-9)25-10-3-4-15(22)11(18)8-10/h3-6,8,14,22H,2,7,21H2,1H3
InChIKeyXVBVEMSFGOEYPM-UHFFFAOYSA-N
MW679.03 g/mol
LogP4.43
Rot. Bonds6

About ethyl 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate

ethyl 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate (PubChem CID 15920315) has the molecular formula C17H16I3NO4 and a molecular weight of 679.03 g/mol. Its IUPAC name is ethyl 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate
PubChem CID15920315
Molecular FormulaC17H16I3NO4
Molecular Weight679.03 g/mol
Exact Mass678.82
IUPAC Nameethyl 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate
SMILESCCOC(=O)C(N)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIInChI=1S/C17H16I3NO4/c1-2-24-17(23)14(21)7-9-5-12(19)16(13(20)6-9)25-10-3-4-15(22)11(18)8-10/h3-6,8,14,22H,2,7,21H2,1H3
InChIKeyXVBVEMSFGOEYPM-UHFFFAOYSA-N
XLogP4.43
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.03
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
2-acetamido-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 18628327
butyl 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetate
CID 121230787
2-amino-3-[4-(3-bromo-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
CID 15920313
3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one
CID 163829169
iodo (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
CID 70463940
(2R)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2-iodopropanoic acid
CID 54024265
CID 158501732
CID 158501732
disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride
CID 173056053
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;sulfamic acid
CID 70693177

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate?
The IUPAC name of ethyl 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate (CID 15920315) is ethyl 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate is CCOC(=O)C(N)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1.
What is the InChIKey of ethyl 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate?
The InChIKey is XVBVEMSFGOEYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16I3NO4/c1-2-24-17(23)14(21)7-9-5-12(19)16(13(20)6-9)25-10-3-4-15(22)11(18)8-10/h3-6,8,14,22H,2,7,21H2,1H3.
What are the key properties of ethyl 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate?
ethyl 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate has a molecular weight of 679.03 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate is sourced from PubChem (CID 15920315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).