3-[acetyl(methyl)amino]-5-(3-carboxyprop-2-enoylamino)-2,4,6-triiodobenzoic acid

C14H11I3N2O6 — CID 173450952

IUPAC3-[acetyl(methyl)amino]-5-(3-carboxyprop-2-enoylamino)-2,4,6-triiodobenzoic acid
SMILESCC(=O)N(C)c1c(I)c(NC(=O)C=CC(=O)O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C14H11I3N2O6/c1-5(20)19(2)13-10(16)8(14(24)25)9(15)12(11(13)17)18-6(21)3-4-7(22)23/h3-4H,1-2H3,(H,18,21)(H,22,23)(H,24,25)
InChIKeyHSJGYQPUQBDCDK-UHFFFAOYSA-N
MW683.96 g/mol
LogP2.76
Rot. Bonds5

About 3-[acetyl(methyl)amino]-5-(3-carboxyprop-2-enoylamino)-2,4,6-triiodobenzoic acid

3-[acetyl(methyl)amino]-5-(3-carboxyprop-2-enoylamino)-2,4,6-triiodobenzoic acid (PubChem CID 173450952) has the molecular formula C14H11I3N2O6 and a molecular weight of 683.96 g/mol. Its IUPAC name is 3-[acetyl(methyl)amino]-5-(3-carboxyprop-2-enoylamino)-2,4,6-triiodobenzoic acid.

Molecular Properties

Compound Name3-[acetyl(methyl)amino]-5-(3-carboxyprop-2-enoylamino)-2,4,6-triiodobenzoic acid
PubChem CID173450952
Molecular FormulaC14H11I3N2O6
Molecular Weight683.96 g/mol
Exact Mass683.78
IUPAC Name3-[acetyl(methyl)amino]-5-(3-carboxyprop-2-enoylamino)-2,4,6-triiodobenzoic acid
SMILESCC(=O)N(C)c1c(I)c(NC(=O)C=CC(=O)O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C14H11I3N2O6/c1-5(20)19(2)13-10(16)8(14(24)25)9(15)12(11(13)17)18-6(21)3-4-7(22)23/h3-4H,1-2H3,(H,18,21)(H,22,23)(H,24,25)
InChIKeyHSJGYQPUQBDCDK-UHFFFAOYSA-N
XLogP2.76
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.96
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[acetyl(methyl)amino]-5-(3-carboxyprop-2-enoylamino)-2,4,6-triiodobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-2,3,5,6-tetramethylanilino]-4-oxobut-2-enoic acid
CID 5383911
calcium;3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;hydride;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 173066452
3-acetamido-5-[acetyl(methyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide
CID 21438031
phenoxycarbonyloxymethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate
CID 19422758
potassium;3,5-diacetamido-2,4,6-triiodobenzoic acid;hydride
CID 173289053
3-acetamido-2,4,6-triiodo-5-methylbenzoic acid
CID 20572487
3-acetyl-2,4,6-triiodo-5-(methylamino)benzoic acid
CID 150214278
3,5-diacetamido-2,4-diiodo-6-methylbenzoic acid
CID 138481833
4-acetyl-2,3,5,6-tetraiodobenzoic acid
CID 138751887
(E)-4-[2-[[acetyl(methyl)amino]methyl]anilino]-4-oxobut-2-enoic acid
CID 60941940
(Z)-4-(2,4-dihydroxy-6-methylanilino)-4-oxobut-2-enoic acid
CID 144523283
(E)-4-[2-(dimethylamino)anilino]-4-oxobut-2-enoic acid
CID 60940677

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(methyl)amino]-5-(3-carboxyprop-2-enoylamino)-2,4,6-triiodobenzoic acid?
The IUPAC name of 3-[acetyl(methyl)amino]-5-(3-carboxyprop-2-enoylamino)-2,4,6-triiodobenzoic acid (CID 173450952) is 3-[acetyl(methyl)amino]-5-(3-carboxyprop-2-enoylamino)-2,4,6-triiodobenzoic acid.
What is the SMILES notation for 3-[acetyl(methyl)amino]-5-(3-carboxyprop-2-enoylamino)-2,4,6-triiodobenzoic acid?
The canonical SMILES for 3-[acetyl(methyl)amino]-5-(3-carboxyprop-2-enoylamino)-2,4,6-triiodobenzoic acid is CC(=O)N(C)c1c(I)c(NC(=O)C=CC(=O)O)c(I)c(C(=O)O)c1I.
What is the InChIKey of 3-[acetyl(methyl)amino]-5-(3-carboxyprop-2-enoylamino)-2,4,6-triiodobenzoic acid?
The InChIKey is HSJGYQPUQBDCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11I3N2O6/c1-5(20)19(2)13-10(16)8(14(24)25)9(15)12(11(13)17)18-6(21)3-4-7(22)23/h3-4H,1-2H3,(H,18,21)(H,22,23)(H,24,25).
What are the key properties of 3-[acetyl(methyl)amino]-5-(3-carboxyprop-2-enoylamino)-2,4,6-triiodobenzoic acid?
3-[acetyl(methyl)amino]-5-(3-carboxyprop-2-enoylamino)-2,4,6-triiodobenzoic acid has a molecular weight of 683.96 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(methyl)amino]-5-(3-carboxyprop-2-enoylamino)-2,4,6-triiodobenzoic acid is sourced from PubChem (CID 173450952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).