3-(2-hydroxypropylcarbamoyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoic acid

C14H15I3N2O6 — CID 22754099

IUPAC3-(2-hydroxypropylcarbamoyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoic acid
SMILESCOCC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)NCC(C)O)c1I
InChIInChI=1S/C14H15I3N2O6/c1-5(20)3-18-13(22)7-9(15)8(14(23)24)11(17)12(10(7)16)19-6(21)4-25-2/h5,20H,3-4H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)
InChIKeyJEVOKYNOFWOTDF-UHFFFAOYSA-N
MW687.99 g/mol
LogP1.89
Rot. Bonds7

About 3-(2-hydroxypropylcarbamoyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoic acid

3-(2-hydroxypropylcarbamoyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoic acid (PubChem CID 22754099) has the molecular formula C14H15I3N2O6 and a molecular weight of 687.99 g/mol. Its IUPAC name is 3-(2-hydroxypropylcarbamoyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoic acid.

Molecular Properties

Compound Name3-(2-hydroxypropylcarbamoyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoic acid
PubChem CID22754099
Molecular FormulaC14H15I3N2O6
Molecular Weight687.99 g/mol
Exact Mass687.81
IUPAC Name3-(2-hydroxypropylcarbamoyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoic acid
SMILESCOCC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)NCC(C)O)c1I
InChIInChI=1S/C14H15I3N2O6/c1-5(20)3-18-13(22)7-9(15)8(14(23)24)11(17)12(10(7)16)19-6(21)4-25-2/h5,20H,3-4H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)
InChIKeyJEVOKYNOFWOTDF-UHFFFAOYSA-N
XLogP1.89
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.99
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N-[(2R)-2,3-dihydroxypropyl]-3-N-[(2S)-2,3-dihydroxypropyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-3-N-methylbenzene-1,3-dicarboxamide
CID 73416620
(2S)-2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)amino]-5-(methylcarbamoyl)benzoyl]amino]butanedioic acid
CID 88819784
1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[[(2-methoxyacetyl)amino]methyl]benzene-1,3-dicarboxamide
CID 91224923
[2-acetyloxy-3-[[3-[2,3-diacetyloxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate
CID 58140430
3,6-dichloro-2-[(2-methoxyacetyl)amino]benzoic acid
CID 107047930
[1-[3-(2-acetyloxypropanoylamino)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]anilino]-1-oxopropan-2-yl] acetate
CID 88683937
5-(3-aminopropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid
CID 20575081
5-[[3-[3-carbamoyl-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-3-oxopropanoyl]amino]-3-N-(2-hydroxybutyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 59566291
1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(methylamino)benzene-1,3-dicarboxamide
CID 88523653
N-(2-hydroxypropyl)-2,6-dimethoxybenzamide
CID 43501194
3-N-(2,3-dihydroxypropyl)-1-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 59413918
1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 139607793

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropylcarbamoyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoic acid?
The IUPAC name of 3-(2-hydroxypropylcarbamoyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoic acid (CID 22754099) is 3-(2-hydroxypropylcarbamoyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoic acid.
What is the SMILES notation for 3-(2-hydroxypropylcarbamoyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoic acid?
The canonical SMILES for 3-(2-hydroxypropylcarbamoyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoic acid is COCC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)NCC(C)O)c1I.
What is the InChIKey of 3-(2-hydroxypropylcarbamoyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoic acid?
The InChIKey is JEVOKYNOFWOTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15I3N2O6/c1-5(20)3-18-13(22)7-9(15)8(14(23)24)11(17)12(10(7)16)19-6(21)4-25-2/h5,20H,3-4H2,1-2H3,(H,18,22)(H,19,21)(H,23,24).
What are the key properties of 3-(2-hydroxypropylcarbamoyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoic acid?
3-(2-hydroxypropylcarbamoyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoic acid has a molecular weight of 687.99 g/mol, XLogP of 1.89, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropylcarbamoyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoic acid is sourced from PubChem (CID 22754099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).