3-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]sulfanylpropanoic acid

C11H10I3NO3S — CID 55026228

IUPAC3-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)Nc1c(I)cc(I)cc1I
InChIInChI=1S/C11H10I3NO3S/c12-6-3-7(13)11(8(14)4-6)15-9(16)5-19-2-1-10(17)18/h3-4H,1-2,5H2,(H,15,16)(H,17,18)
InChIKeyIKFSOWINWINZHB-UHFFFAOYSA-N
MW616.98 g/mol
LogP3.65
Rot. Bonds6

About 3-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]sulfanylpropanoic acid

3-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]sulfanylpropanoic acid (PubChem CID 55026228) has the molecular formula C11H10I3NO3S and a molecular weight of 616.98 g/mol. Its IUPAC name is 3-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]sulfanylpropanoic acid
PubChem CID55026228
Molecular FormulaC11H10I3NO3S
Molecular Weight616.98 g/mol
Exact Mass616.75
IUPAC Name3-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)Nc1c(I)cc(I)cc1I
InChIInChI=1S/C11H10I3NO3S/c12-6-3-7(13)11(8(14)4-6)15-9(16)5-19-2-1-10(17)18/h3-4H,1-2,5H2,(H,15,16)(H,17,18)
InChIKeyIKFSOWINWINZHB-UHFFFAOYSA-N
XLogP3.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.98
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237306
3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237231
3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43238065
2-[1-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]azetidin-3-yl]acetic acid
CID 64618325
3-[2-(2-cyanoanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237268
3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24710815
3-[2-(2-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24694471
3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanylpropanoic acid
CID 43237288
2-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid
CID 79789607
3-[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]sulfanylpropanoic acid
CID 43238022
4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 82182534
3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43091583

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]sulfanylpropanoic acid (CID 55026228) is 3-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]sulfanylpropanoic acid is O=C(O)CCSCC(=O)Nc1c(I)cc(I)cc1I.
What is the InChIKey of 3-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]sulfanylpropanoic acid?
The InChIKey is IKFSOWINWINZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10I3NO3S/c12-6-3-7(13)11(8(14)4-6)15-9(16)5-19-2-1-10(17)18/h3-4H,1-2,5H2,(H,15,16)(H,17,18).
What are the key properties of 3-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]sulfanylpropanoic acid?
3-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]sulfanylpropanoic acid has a molecular weight of 616.98 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]sulfanylpropanoic acid is sourced from PubChem (CID 55026228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).