(2S)-2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)amino]-5-(methylcarbamoyl)benzoyl]amino]butanedioic acid

C16H16I3N3O8 — CID 88819784

IUPAC(2S)-2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)amino]-5-(methylcarbamoyl)benzoyl]amino]butanedioic acid
SMILESCNC(=O)c1c(I)c(NC(=O)COC)c(I)c(C(=O)N[C@@H](CC(=O)O)C(=O)O)c1I
InChIInChI=1S/C16H16I3N3O8/c1-20-14(26)8-10(17)9(15(27)21-5(16(28)29)3-7(24)25)12(19)13(11(8)18)22-6(23)4-30-2/h5H,3-4H2,1-2H3,(H,20,26)(H,21,27)(H,22,23)(H,24,25)(H,28,29)/t5-/m0/s1
InChIKeyIJVFMMRRAVKGIT-YFKPBYRVSA-N
MW759.03 g/mol
LogP1.10
Rot. Bonds9

About (2S)-2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)amino]-5-(methylcarbamoyl)benzoyl]amino]butanedioic acid

(2S)-2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)amino]-5-(methylcarbamoyl)benzoyl]amino]butanedioic acid (PubChem CID 88819784) has the molecular formula C16H16I3N3O8 and a molecular weight of 759.03 g/mol. Its IUPAC name is (2S)-2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)amino]-5-(methylcarbamoyl)benzoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)amino]-5-(methylcarbamoyl)benzoyl]amino]butanedioic acid
PubChem CID88819784
Molecular FormulaC16H16I3N3O8
Molecular Weight759.03 g/mol
Exact Mass758.81
IUPAC Name(2S)-2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)amino]-5-(methylcarbamoyl)benzoyl]amino]butanedioic acid
SMILESCNC(=O)c1c(I)c(NC(=O)COC)c(I)c(C(=O)N[C@@H](CC(=O)O)C(=O)O)c1I
InChIInChI=1S/C16H16I3N3O8/c1-20-14(26)8-10(17)9(15(27)21-5(16(28)29)3-7(24)25)12(19)13(11(8)18)22-6(23)4-30-2/h5H,3-4H2,1-2H3,(H,20,26)(H,21,27)(H,22,23)(H,24,25)(H,28,29)/t5-/m0/s1
InChIKeyIJVFMMRRAVKGIT-YFKPBYRVSA-N
XLogP1.10
TPSA171.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500759.03
LogP ≤ 51.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxypropylcarbamoyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoic acid
CID 22754099
(2S)-2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]-3-ethoxypropanoic acid
CID 57110782
(3S)-4-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodoanilino]-3-methyl-4-oxobutanoic acid
CID 118352769
2-[[3-carbamoyl-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]-3-hydroxypropanoic acid
CID 139598286
3,5-diacetamido-2,4,6-triiodo-N-methylbenzamide
CID 15035247
[2-[3-[2,3-dihydroxypropyl(2-hydroxyethyl)carbamoyl]-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-2-oxoethyl] acetate
CID 54454791
[1-[3-(2-acetyloxypropanoylamino)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]anilino]-1-oxopropan-2-yl] acetate
CID 88683937
diethyl 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]butanedioate
CID 54185975
2-[[3-amino-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]-3-hydroxybutanoic acid
CID 149149500
3,6-dichloro-2-[(2-methoxyacetyl)amino]benzoic acid
CID 107047930
ethene;2-(methylamino)butanedioic acid
CID 174781740
[2-acetyloxy-3-[[3-[2,3-diacetyloxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate
CID 58140430

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)amino]-5-(methylcarbamoyl)benzoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)amino]-5-(methylcarbamoyl)benzoyl]amino]butanedioic acid (CID 88819784) is (2S)-2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)amino]-5-(methylcarbamoyl)benzoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)amino]-5-(methylcarbamoyl)benzoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)amino]-5-(methylcarbamoyl)benzoyl]amino]butanedioic acid is CNC(=O)c1c(I)c(NC(=O)COC)c(I)c(C(=O)N[C@@H](CC(=O)O)C(=O)O)c1I.
What is the InChIKey of (2S)-2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)amino]-5-(methylcarbamoyl)benzoyl]amino]butanedioic acid?
The InChIKey is IJVFMMRRAVKGIT-YFKPBYRVSA-N. The full InChI is InChI=1S/C16H16I3N3O8/c1-20-14(26)8-10(17)9(15(27)21-5(16(28)29)3-7(24)25)12(19)13(11(8)18)22-6(23)4-30-2/h5H,3-4H2,1-2H3,(H,20,26)(H,21,27)(H,22,23)(H,24,25)(H,28,29)/t5-/m0/s1.
What are the key properties of (2S)-2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)amino]-5-(methylcarbamoyl)benzoyl]amino]butanedioic acid?
(2S)-2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)amino]-5-(methylcarbamoyl)benzoyl]amino]butanedioic acid has a molecular weight of 759.03 g/mol, XLogP of 1.10, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)amino]-5-(methylcarbamoyl)benzoyl]amino]butanedioic acid is sourced from PubChem (CID 88819784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).