methyl (2S)-2-(butanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate

C20H19I4NO5 — CID 102120746

IUPACmethyl (2S)-2-(butanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate
SMILESCCCC(=O)N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)OC
InChIInChI=1S/C20H19I4NO5/c1-3-4-17(26)25-16(20(28)29-2)7-10-5-14(23)19(15(24)6-10)30-11-8-12(21)18(27)13(22)9-11/h5-6,8-9,16,27H,3-4,7H2,1-2H3,(H,25,26)/t16-/m0/s1
InChIKeyRBAQSHSLNSUNKS-INIZCTEOSA-N
MW860.99 g/mol
LogP5.60
Rot. Bonds8

About methyl (2S)-2-(butanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate

methyl (2S)-2-(butanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate (PubChem CID 102120746) has the molecular formula C20H19I4NO5 and a molecular weight of 860.99 g/mol. Its IUPAC name is methyl (2S)-2-(butanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(butanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate
PubChem CID102120746
Molecular FormulaC20H19I4NO5
Molecular Weight860.99 g/mol
Exact Mass860.74
IUPAC Namemethyl (2S)-2-(butanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate
SMILESCCCC(=O)N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)OC
InChIInChI=1S/C20H19I4NO5/c1-3-4-17(26)25-16(20(28)29-2)7-10-5-14(23)19(15(24)6-10)30-11-8-12(21)18(27)13(22)9-11/h5-6,8-9,16,27H,3-4,7H2,1-2H3,(H,25,26)/t16-/m0/s1
InChIKeyRBAQSHSLNSUNKS-INIZCTEOSA-N
XLogP5.60
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.99
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-(butanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate with MolForge

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Related Compounds

Thyroxine
CID 5819
Liothyronine
CID 5920
Liothyronine Sodium
CID 23666110
3,5-diiodo-DL-thyronine
CID 123675
(2S)-2-ammonio-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate
CID 25201348
Dextrothyroxine Sodium Anhydrous
CID 23690433
D-Thyroxine
CID 8730
3',5',3-Triiodothyronine
CID 644280
L-Thyronine
CID 5461103
Levothyroxine Sodium
CID 23666112
3,3'-Diiodo-L-thyronine
CID 107564
DL-3,3',5'-Triiodothyronine
CID 22069

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(butanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate?
The IUPAC name of methyl (2S)-2-(butanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate (CID 102120746) is methyl (2S)-2-(butanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-(butanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate?
The canonical SMILES for methyl (2S)-2-(butanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate is CCCC(=O)N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(butanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate?
The InChIKey is RBAQSHSLNSUNKS-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19I4NO5/c1-3-4-17(26)25-16(20(28)29-2)7-10-5-14(23)19(15(24)6-10)30-11-8-12(21)18(27)13(22)9-11/h5-6,8-9,16,27H,3-4,7H2,1-2H3,(H,25,26)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-(butanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate?
methyl (2S)-2-(butanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate has a molecular weight of 860.99 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(butanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate is sourced from PubChem (CID 102120746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).