5-(3-aminopropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid

C11H9I3N2O5 — CID 20575081

IUPAC5-(3-aminopropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid
SMILESNCCC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C11H9I3N2O5/c12-6-4(10(18)19)7(13)9(16-3(17)1-2-15)8(14)5(6)11(20)21/h1-2,15H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyGEBVOUQKIMSWJH-UHFFFAOYSA-N
MW629.91 g/mol
LogP2.18
Rot. Bonds5

About 5-(3-aminopropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid

5-(3-aminopropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid (PubChem CID 20575081) has the molecular formula C11H9I3N2O5 and a molecular weight of 629.91 g/mol. Its IUPAC name is 5-(3-aminopropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(3-aminopropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid
PubChem CID20575081
Molecular FormulaC11H9I3N2O5
Molecular Weight629.91 g/mol
Exact Mass629.76
IUPAC Name5-(3-aminopropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid
SMILESNCCC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C11H9I3N2O5/c12-6-4(10(18)19)7(13)9(16-3(17)1-2-15)8(14)5(6)11(20)21/h1-2,15H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyGEBVOUQKIMSWJH-UHFFFAOYSA-N
XLogP2.18
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.91
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[6-[3-carboxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodoanilino]-6-oxohexanoyl]amino]-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodobenzoic acid
CID 22754098
5-[[6-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride
CID 151786236
5-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-(3,5-dicarboxy-2,4,6-triiodoanilino)-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;holmium-166(3+)
CID 15603929
5-(3-aminopropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402258
3-[[acetyl(butanoyl)amino]methyl]-5-(butanoylamino)-2,4,6-triiodobenzoic acid
CID 172743154
potassium;3,5-diacetamido-2,4,6-triiodobenzoic acid;hydride
CID 173289053
2-(3-aminopropanoylamino)-5-hydroxybenzoic acid
CID 61405791
5-carbamoyl-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2-hydroxyacetamide)
CID 88515896
5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3,4-trihydroxybutanamide)
CID 88674054
2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarbonyl chloride
CID 58140419
3-acetamido-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoic acid
CID 86738701
2-(4-aminobutanoylamino)-6-chlorobenzoic acid
CID 63722595

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(3-aminopropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid (CID 20575081) is 5-(3-aminopropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(3-aminopropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(3-aminopropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid is NCCC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I.
What is the InChIKey of 5-(3-aminopropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid?
The InChIKey is GEBVOUQKIMSWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9I3N2O5/c12-6-4(10(18)19)7(13)9(16-3(17)1-2-15)8(14)5(6)11(20)21/h1-2,15H2,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 5-(3-aminopropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid?
5-(3-aminopropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid has a molecular weight of 629.91 g/mol, XLogP of 2.18, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 20575081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).