CHEBI:91194 - 3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid

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ChEBI Name 3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid
ChEBI ID CHEBI:91194
Definition A member of the class of isoxazoles that is the carbamate ester obtained by formal condensation of the carboxy group of 1-(2-chlorophenyl)ethyl hydrogen carbonate with the amino group of 3-({[4-(4-amino-3-methyl-1,2-oxazol-5-yl)phenyl]methyl}sulfanyl)propanoic acid.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C23H23ClN2O5S
Net Charge 0
Average Mass 474.959
Monoisotopic Mass 474.102
InChI InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)
InChIKey LLIFMNUXGDHTRO-UHFFFAOYSA-N
SMILES N(C(=O)OC(C)C1=CC=CC=C1Cl)C2=C(C=3C=CC(CSCCC(=O)O)=CC3)ON=C2C
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid (CHEBI:91194) is a carbamate ester (CHEBI:23003)
3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid (CHEBI:91194) is a isoxazoles (CHEBI:55373)
3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid (CHEBI:91194) is a monocarboxylic acid (CHEBI:25384)
3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid (CHEBI:91194) is a monochlorobenzenes (CHEBI:83403)
3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid (CHEBI:91194) is a organic sulfide (CHEBI:16385)
Incoming (R)-KI16425 (CHEBI:91197) is a 3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid (CHEBI:91194)
(S)-KI16425 (CHEBI:91195) is a 3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid (CHEBI:91194)
IUPAC Name
3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid
Manual Xref Database
LSM-5013 LINCS
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Last Modified
25 February 2016
General Comment
2016-02-15 This is the entry for material with unspecified stereochemistry. There are separate entries for the individual enantiomers [(R)-KI16425 and (S)-KI16425] and for the racemate (KI16425).