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 Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C16H25NO4 Net Charge 0 Average Mass 295.375 Monoisotopic Mass 295.17836 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 View more database links 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].