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CHEBI:189873 - 1-(phenanthren-2-ylcarbonyl)piperazine-2,3-dicarboxylic acid

ChEBI IDCHEBI:189873
ChEBI Name1-(phenanthren-2-ylcarbonyl)piperazine-2,3-dicarboxylic acid
Stars
DefinitionA tertiary carboxamide resulting from the formal condensation of the carboxy group of phenanthrene-2-carboxylic acid with the amino group of piperazine-2,3-dicarboxylic acid.
Last Modified11 May 2022
SubmitterAdnan
DownloadsMolfile
FormulaC21H18N2O5
Net Charge0
Average Mass378.384
Monoisotopic Mass378.12157
SMILESO=C(O)C1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)C1C(=O)O
InChIInChI=1S/C21H18N2O5/c24-19(23-10-9-22-17(20(25)26)18(23)21(27)28)14-7-8-16-13(11-14)6-5-12-3-1-2-4-15(12)16/h1-8,11,17-18,22H,9-10H2,(H,25,26)(H,27,28)
InChIKeyIWWXIZOMXGOTPP-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
xenobiotic  A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.
ChEBI Ontology
Outgoing Relation(s)
1-(phenanthren-2-ylcarbonyl)piperazine-2,3-dicarboxylic acid (CHEBI:189873) is a N-acylpiperazine (CHEBI:46844)
1-(phenanthren-2-ylcarbonyl)piperazine-2,3-dicarboxylic acid (CHEBI:189873) is a dicarboxylic acid (CHEBI:35692)
1-(phenanthren-2-ylcarbonyl)piperazine-2,3-dicarboxylic acid (CHEBI:189873) is a phenanthrenes (CHEBI:25961)
1-(phenanthren-2-ylcarbonyl)piperazine-2,3-dicarboxylic acid (CHEBI:189873) is a tertiary carboxamide (CHEBI:140326)
Incoming Relation(s)
(2R,3S)-PPDA (CHEBI:189871) is a 1-(phenanthren-2-ylcarbonyl)piperazine-2,3-dicarboxylic acid (CHEBI:189873)
(2S,3R)-PPDA (CHEBI:189872) is a 1-(phenanthren-2-ylcarbonyl)piperazine-2,3-dicarboxylic acid (CHEBI:189873)
IUPAC Name 
1-(phenanthren-2-ylcarbonyl)piperazine-2,3-dicarboxylic acid
Synonym  Source
1-(2-phenanthrenylcarbonyl)-2,3-piperazinedicarboxylic acidChEBI
Manual XrefsDatabases
8468498ChemSpider
Registry NumbersSources
CAS:1202172-03-9ChEBI
Citations