Compound Identification
SMILES
CC(C)C(NC(=O)C1=CC=CC=C1Br)C(=O)OCC1=C2OCOCC2=CC(=C1)[N+]([O-])=O
InChIKey
InChIKey=NSGIHSFCBMWGRI-UHFFFAOYSA-N
Formula
C21H21BrN2O7
Mass
493.31
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Benzenoids
-
Class
Benzene and substituted derivatives
-
Subclass
Benzoic acids and derivatives
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Level 5
Benzamides
- Level 6 Hippuric acids and derivatives
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Level 5
Benzamides
-
Subclass
Benzoic acids and derivatives
-
Class
Benzene and substituted derivatives
-
Superclass
Benzenoids
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Benzamides
Direct Parent
Hippuric acids and derivatives
Alternative Parents
Valine and derivatives Alpha amino acid esters N-acyl-alpha amino acids and derivatives 2-halobenzoic acids and derivatives Benzo-1,3-dioxanes Benzoyl derivatives Nitroaromatic compounds Bromobenzenes Fatty acid esters Aryl bromides Vinylogous halides Secondary carboxylic acid amides Carboxylic acid esters Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Acetals Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Organic salts Organonitrogen compounds Organobromides Hydrocarbon derivatives Organic zwitterions Organopnictogen compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Alpha-amino acid ester - Valine or derivatives - N-acyl-alpha amino acid or derivatives - Hippuric acid or derivatives - Alpha-amino acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzo-1,3-dioxane - Benzodioxane - Nitroaromatic compound - Benzoyl - Bromobenzene - Halobenzene - Fatty acid ester - Aryl bromide - Aryl halide - Fatty acyl - Vinylogous halide - Organic nitro compound - Carboxamide group - Carboxylic acid ester - C-nitro compound - Secondary carboxylic acid amide - Organic oxoazanium - Oxacycle - Acetal - Allyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Carboxylic acid derivative - Organic zwitterion - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic salt - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organobromide - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
External Descriptors
Not available