iodo (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate

C15H12I3NO4 — CID 70463940

IUPACiodo (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
SMILESN[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)OI
InChIInChI=1S/C15H12I3NO4/c16-11-5-8(7-13(19)15(21)23-18)6-12(17)14(11)22-10-3-1-9(20)2-4-10/h1-6,13,20H,7,19H2/t13-/m0/s1
InChIKeyROSIJUNNHZDASP-ZDUSSCGKSA-N
MW650.98 g/mol
LogP4.16
Rot. Bonds5

About iodo (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate

iodo (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate (PubChem CID 70463940) has the molecular formula C15H12I3NO4 and a molecular weight of 650.98 g/mol. Its IUPAC name is iodo (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate.

Molecular Properties

Compound Nameiodo (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
PubChem CID70463940
Molecular FormulaC15H12I3NO4
Molecular Weight650.98 g/mol
Exact Mass650.79
IUPAC Nameiodo (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
SMILESN[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)OI
InChIInChI=1S/C15H12I3NO4/c16-11-5-8(7-13(19)15(21)23-18)6-12(17)14(11)22-10-3-1-9(20)2-4-10/h1-6,13,20H,7,19H2/t13-/m0/s1
InChIKeyROSIJUNNHZDASP-ZDUSSCGKSA-N
XLogP4.16
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.98
LogP ≤ 54.16
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

sodium (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
CID 69045050
4-[4-(2-amino-2-hydroxyethyl)-2,6-diiodophenoxy]phenol
CID 69049001
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanal
CID 121230878
4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol;hydrochloride
CID 91885407
4-[2,6-diiodo-4-(2-methylpropyl)phenoxy]phenol
CID 23386461
ethyl 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate
CID 15920315
(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
3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one
CID 163829169
(6R)-6-amino-7-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-1-morpholin-4-ylheptan-3-one
CID 158514750
4-(2-aminoethyl)phenol;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 157121192
(2R)-2-amino-3-[4-(4-hydroxyphenoxy)-2,3,5-triiodophenyl]propanoic acid
CID 99713909

Frequently Asked Questions

What is the IUPAC name of iodo (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate?
The IUPAC name of iodo (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate (CID 70463940) is iodo (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate.
What is the SMILES notation for iodo (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate?
The canonical SMILES for iodo (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate is N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)OI.
What is the InChIKey of iodo (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate?
The InChIKey is ROSIJUNNHZDASP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H12I3NO4/c16-11-5-8(7-13(19)15(21)23-18)6-12(17)14(11)22-10-3-1-9(20)2-4-10/h1-6,13,20H,7,19H2/t13-/m0/s1.
What are the key properties of iodo (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate?
iodo (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate has a molecular weight of 650.98 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iodo (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate is sourced from PubChem (CID 70463940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).