ethyl (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoate

C18H17I4NO4 — CID 22804864

IUPACethyl (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoate
SMILESCCOC(=O)[C@@](C)(N)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
InChIInChI=1S/C18H17I4NO4/c1-3-26-17(25)18(2,23)8-9-4-13(21)16(14(22)5-9)27-10-6-11(19)15(24)12(20)7-10/h4-7,24H,3,8,23H2,1-2H3/t18-/m0/s1
InChIKeyLWZCMKGGFONJPB-SFHVURJKSA-N
MW818.95 g/mol
LogP5.43
Rot. Bonds6

About ethyl (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoate

ethyl (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoate (PubChem CID 22804864) has the molecular formula C18H17I4NO4 and a molecular weight of 818.95 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoate
PubChem CID22804864
Molecular FormulaC18H17I4NO4
Molecular Weight818.95 g/mol
Exact Mass818.73
IUPAC Nameethyl (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoate
SMILESCCOC(=O)[C@@](C)(N)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
InChIInChI=1S/C18H17I4NO4/c1-3-26-17(25)18(2,23)8-9-4-13(21)16(14(22)5-9)27-10-6-11(19)15(24)12(20)7-10/h4-7,24H,3,8,23H2,1-2H3/t18-/m0/s1
InChIKeyLWZCMKGGFONJPB-SFHVURJKSA-N
XLogP5.43
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.95
LogP ≤ 55.43
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

2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetamide
CID 71587580
ethyl (2R)-2-amino-3-(4-iodophenyl)-2-methylpropanoate
CID 131875959
2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid;methane
CID 158922193
3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one
CID 163829169
4-[4-(2-aminoethyl)-2,6-diiodophenoxy]-2,6-diiodophenol
CID 3080596
ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
CID 17277
disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride
CID 173056053
2-[[(2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]acetic acid
CID 54057261
(2S)-2-amino-2-[[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]methyl]pentanoic acid
CID 54088253
2-(2,2-dimethylpropanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 118963263
ethyl 2-amino-3-[5-(2-fluoroethoxy)-2-iodophenyl]-2-methylpropanoate
CID 90345465
(2S)-2-(ditritioamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2,3-ditritiopropanoic acid
CID 22825267

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoate?
The IUPAC name of ethyl (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoate (CID 22804864) is ethyl (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoate?
The canonical SMILES for ethyl (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoate is CCOC(=O)[C@@](C)(N)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1.
What is the InChIKey of ethyl (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoate?
The InChIKey is LWZCMKGGFONJPB-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17I4NO4/c1-3-26-17(25)18(2,23)8-9-4-13(21)16(14(22)5-9)27-10-6-11(19)15(24)12(20)7-10/h4-7,24H,3,8,23H2,1-2H3/t18-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoate?
ethyl (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoate has a molecular weight of 818.95 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoate is sourced from PubChem (CID 22804864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).