ethyl 2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoylamino]acetate

C15H18I3NO4 — CID 3694168

IUPACethyl 2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoylamino]acetate
SMILESCCOC(=O)CNC(=O)C(CC)Cc1c(I)cc(I)c(O)c1I
InChIInChI=1S/C15H18I3NO4/c1-3-8(15(22)19-7-12(20)23-4-2)5-9-10(16)6-11(17)14(21)13(9)18/h6,8,21H,3-5,7H2,1-2H3,(H,19,22)
InChIKeyZUKBNPXZUBKXCY-UHFFFAOYSA-N
MW657.02 g/mol
LogP3.45
Rot. Bonds7

About ethyl 2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoylamino]acetate

ethyl 2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoylamino]acetate (PubChem CID 3694168) has the molecular formula C15H18I3NO4 and a molecular weight of 657.02 g/mol. Its IUPAC name is ethyl 2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoylamino]acetate
PubChem CID3694168
Molecular FormulaC15H18I3NO4
Molecular Weight657.02 g/mol
Exact Mass656.84
IUPAC Nameethyl 2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoylamino]acetate
SMILESCCOC(=O)CNC(=O)C(CC)Cc1c(I)cc(I)c(O)c1I
InChIInChI=1S/C15H18I3NO4/c1-3-8(15(22)19-7-12(20)23-4-2)5-9-10(16)6-11(17)14(21)13(9)18/h6,8,21H,3-5,7H2,1-2H3,(H,19,22)
InChIKeyZUKBNPXZUBKXCY-UHFFFAOYSA-N
XLogP3.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.02
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoylamino]acetate?
The IUPAC name of ethyl 2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoylamino]acetate (CID 3694168) is ethyl 2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoylamino]acetate.
What is the SMILES notation for ethyl 2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoylamino]acetate?
The canonical SMILES for ethyl 2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoylamino]acetate is CCOC(=O)CNC(=O)C(CC)Cc1c(I)cc(I)c(O)c1I.
What is the InChIKey of ethyl 2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoylamino]acetate?
The InChIKey is ZUKBNPXZUBKXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18I3NO4/c1-3-8(15(22)19-7-12(20)23-4-2)5-9-10(16)6-11(17)14(21)13(9)18/h6,8,21H,3-5,7H2,1-2H3,(H,19,22).
What are the key properties of ethyl 2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoylamino]acetate?
ethyl 2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoylamino]acetate has a molecular weight of 657.02 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoylamino]acetate is sourced from PubChem (CID 3694168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).