3-[3,5-bis[(2-acetyloxyacetyl)amino]-2,4,6-triiodophenyl]propanoate

C17H16I3N2O8- — CID 18429372

IUPAC3-[3,5-bis[(2-acetyloxyacetyl)amino]-2,4,6-triiodophenyl]propanoate
SMILESCC(=O)OCC(=O)Nc1c(I)c(CCC(=O)[O-])c(I)c(NC(=O)COC(C)=O)c1I
InChIInChI=1S/C17H17I3N2O8/c1-7(23)29-5-10(25)21-16-13(18)9(3-4-12(27)28)14(19)17(15(16)20)22-11(26)6-30-8(2)24/h3-6H2,1-2H3,(H,21,25)(H,22,26)(H,27,28)/p-1
InChIKeyCCTFBRYTUGDRHZ-UHFFFAOYSA-M
MW757.03 g/mol
LogP1.19
Rot. Bonds9

About 3-[3,5-bis[(2-acetyloxyacetyl)amino]-2,4,6-triiodophenyl]propanoate

3-[3,5-bis[(2-acetyloxyacetyl)amino]-2,4,6-triiodophenyl]propanoate (PubChem CID 18429372) has the molecular formula C17H16I3N2O8- and a molecular weight of 757.03 g/mol. Its IUPAC name is 3-[3,5-bis[(2-acetyloxyacetyl)amino]-2,4,6-triiodophenyl]propanoate.

Molecular Properties

Compound Name3-[3,5-bis[(2-acetyloxyacetyl)amino]-2,4,6-triiodophenyl]propanoate
PubChem CID18429372
Molecular FormulaC17H16I3N2O8-
Molecular Weight757.03 g/mol
Exact Mass756.80
IUPAC Name3-[3,5-bis[(2-acetyloxyacetyl)amino]-2,4,6-triiodophenyl]propanoate
SMILESCC(=O)OCC(=O)Nc1c(I)c(CCC(=O)[O-])c(I)c(NC(=O)COC(C)=O)c1I
InChIInChI=1S/C17H17I3N2O8/c1-7(23)29-5-10(25)21-16-13(18)9(3-4-12(27)28)14(19)17(15(16)20)22-11(26)6-30-8(2)24/h3-6H2,1-2H3,(H,21,25)(H,22,26)(H,27,28)/p-1
InChIKeyCCTFBRYTUGDRHZ-UHFFFAOYSA-M
XLogP1.19
TPSA150.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500757.03
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoate
CID 18429184
[3-[3-(acetyloxymethyl)-5-(3-acetyloxypropanoylamino)-2,4,6-triiodoanilino]-3-oxopropyl] acetate
CID 140980253
[3-[(2-acetyloxyacetyl)amino]-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate
CID 18429278
[2-(iodoamino)-2-oxoethyl] acetate
CID 153083869
3-[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]propanoic acid
CID 18429185
[2-(2,6-dimethylanilino)-2-oxoethyl] acetate
CID 716418
[2-(3,5-dicarbonochloridoyl-2,4,6-trimethylanilino)-2-oxoethyl] acetate;ethane
CID 168948528
[2-(ethylamino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate
CID 23362642
[3-acetyloxy-2-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4-diiodo-6-methylbenzoyl]amino]propyl] acetate
CID 163978188
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] acetate
CID 2109366
[1-[3-(2-acetyloxypropanoylamino)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]anilino]-1-oxopropan-2-yl] acetate
CID 88683937
[3-[(2-acetyloxyacetyl)amino]-5-[(2-acetyloxyacetyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2,4,6-triiodophenyl]methyl acetate
CID 161296725

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis[(2-acetyloxyacetyl)amino]-2,4,6-triiodophenyl]propanoate?
The IUPAC name of 3-[3,5-bis[(2-acetyloxyacetyl)amino]-2,4,6-triiodophenyl]propanoate (CID 18429372) is 3-[3,5-bis[(2-acetyloxyacetyl)amino]-2,4,6-triiodophenyl]propanoate.
What is the SMILES notation for 3-[3,5-bis[(2-acetyloxyacetyl)amino]-2,4,6-triiodophenyl]propanoate?
The canonical SMILES for 3-[3,5-bis[(2-acetyloxyacetyl)amino]-2,4,6-triiodophenyl]propanoate is CC(=O)OCC(=O)Nc1c(I)c(CCC(=O)[O-])c(I)c(NC(=O)COC(C)=O)c1I.
What is the InChIKey of 3-[3,5-bis[(2-acetyloxyacetyl)amino]-2,4,6-triiodophenyl]propanoate?
The InChIKey is CCTFBRYTUGDRHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17I3N2O8/c1-7(23)29-5-10(25)21-16-13(18)9(3-4-12(27)28)14(19)17(15(16)20)22-11(26)6-30-8(2)24/h3-6H2,1-2H3,(H,21,25)(H,22,26)(H,27,28)/p-1.
What are the key properties of 3-[3,5-bis[(2-acetyloxyacetyl)amino]-2,4,6-triiodophenyl]propanoate?
3-[3,5-bis[(2-acetyloxyacetyl)amino]-2,4,6-triiodophenyl]propanoate has a molecular weight of 757.03 g/mol, XLogP of 1.19, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis[(2-acetyloxyacetyl)amino]-2,4,6-triiodophenyl]propanoate is sourced from PubChem (CID 18429372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).