1-[4-carboxy-2-(3-pentylamino)phenyl]-5,5-bis(hydroxymethyl)pyrrolidin-2-one (CHEBI:45265)

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ChEBI Name	1-[4-carboxy-2-(3-pentylamino)phenyl]-5,5-bis(hydroxymethyl)pyrrolidin-2-one

ChEBI ID	CHEBI:45265

Definition	A member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 3 and 4 have been replaced by pentan-2-ylamino and 2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl groups, respectively.

Stars	This entity has been manually annotated by the ChEBI Team.

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Formula

C18H26N2O5

Net Charge

Average Mass

350.40940

Monoisotopic Mass

350.18417

InChI

InChI=1S/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)

InChIKey

BNIJJJRESBVRNB-UHFFFAOYSA-N

SMILES

CCC(CC)Nc1cc(ccc1N1C(=O)CCC1(CO)CO)C(O)=O

Roles Classification
Chemical Role(s):	Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound ) Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

ChEBI Ontology
Outgoing	1-[4-carboxy-2-(3-pentylamino)phenyl]-5,5-bis(hydroxymethyl)pyrrolidin-2-one (CHEBI:45265) has functional parent benzoic acid (CHEBI:30746) 1-[4-carboxy-2-(3-pentylamino)phenyl]-5,5-bis(hydroxymethyl)pyrrolidin-2-one (CHEBI:45265) is a benzoic acids (CHEBI:22723) 1-[4-carboxy-2-(3-pentylamino)phenyl]-5,5-bis(hydroxymethyl)pyrrolidin-2-one (CHEBI:45265) is a primary alcohol (CHEBI:15734) 1-[4-carboxy-2-(3-pentylamino)phenyl]-5,5-bis(hydroxymethyl)pyrrolidin-2-one (CHEBI:45265) is a pyrrolidin-2-ones (CHEBI:74223) 1-[4-carboxy-2-(3-pentylamino)phenyl]-5,5-bis(hydroxymethyl)pyrrolidin-2-one (CHEBI:45265) is a secondary amino compound (CHEBI:50995)

IUPAC Name

4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(1-ethylpropyl)amino]benzoic acid

Synonym	Source
1-[4-CARBOXY-2-(3-PENTYLAMINO)PHENYL]-5,5'-DI(HYDROXYMETHYL)PYRROLIDIN-2-ONE	PDBeChem

Registry Number	Type	Source
8353672	Beilstein Registry Number	Beilstein

Last Modified

14 July 2016