CHEBI:88206 - methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate

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ChEBI Name methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate
ChEBI ID CHEBI:88206
Definition A methyl ester that is methyl 3-(4-hydroxyphenyl)propanoate in which the hydrogen attached to the phenolic hydroxy group is substituted by a 2-hydroxy-3-(isopropylamino)propyl group.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C16H25NO4
Net Charge 0
Average Mass 295.375
Monoisotopic Mass 295.178
InChI InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3
InChIKey AQNDDEOPVVGCPG-UHFFFAOYSA-N
SMILES C(=O)(CCC=1C=CC(OCC(CNC(C)C)O)=CC1)OC
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate (CHEBI:88206) has functional parent 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid (CHEBI:143310)
methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate (CHEBI:88206) is a aromatic ether (CHEBI:35618)
methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate (CHEBI:88206) is a ethanolamines (CHEBI:23981)
methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate (CHEBI:88206) is a methyl ester (CHEBI:25248)
methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate (CHEBI:88206) is a secondary alcohol (CHEBI:35681)
methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate (CHEBI:88206) is a secondary amino compound (CHEBI:50995)
Incoming (R)-esmolol (CHEBI:60074) is a methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate (CHEBI:88206)
(S)-esmolol (CHEBI:60075) is a methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate (CHEBI:88206)
IUPAC Name
methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate
Manual Xref Database
LSM-4957 LINCS
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Last Modified
25 February 2016
General Comment
2015-10-13 This is the entry for material with unspecified configuration. There are separate entries for the individual enantiomers and for the racemate [(R)-esmolol, (S)-esmolol, and esmolol, respectively].