Phenylacetylglutamine
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Phenylacetylglutamine
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CAS No:
28047-15-6
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Formula:
C13H16N2O4
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Chemical Name:
Phenylacetylglutamine
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Synonyms:
L-Glutamine,N2-(2-phenylacetyl)-;Glutamine,N2-(phenylacetyl)-,L-;L-Glutamine,N2-(phenylacetyl)-;N2-(2-Phenylacetyl)-L-glutamine;Phenylacetylglutamine;Phenylacetyl-L-glutamine;N-Phenylacetylglutamine;N2-(Phenylacetyl)-L-glutamine;NSC 203800;(S)-5-Amino-5-oxo-2-(2-phenylacetamido)pentanoicacid;(S)-5-Amino-5-oxo-2-(2-phenylacetamido)pentanoic acid;(2S)-4-Carbamoyl-2-(2-phenylacetamido)butanoic acid;2798-52-9;17287-08-0
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CAS No:
Description
Phenylacetylglutamine is a colonic microbial metabolite from amino acid fermentation.
Solid
N(2)-phenylacetyl-L-glutamine is an a N(2)-phenylacetylglutamine having L-configuration. It has a role as a human metabolite. It is a conjugate acid of a N(2)-phenylacetyl-L-glutaminate.
Characteristics
110
0
Solid
1.4±0.1 g/cm3
100 °C
655.5°C at 760 mmHg
344.9±31.5 °C
1.595
Store at 0-5°C
158.7 Ų [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]|162.82 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]|160.93 Ų [M+H]+ [CCS Type: DT, Method: stepped-field]|171.25 Ų [M+Na]+ [CCS Type: DT, Method: stepped-field]|168.6 Ų [M-H]-
Safety Information
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P301+P312, P330, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory.
Phenylacetylglutamine Use and Manufacturing
The t-butyl ester 5 (295 mg; 0.924 mmole) of phenylacetylglutamine was deprotected (i.e., the t-butyl carboxy protecting group was removed) by dissolving 5 in methylene chloride (4 ml) and adding trifluoroacetic acid (4 ml). After 45 minutes, the reaction mixture was evaporated in vacuum and the oily residue crystallized from tetrahydrofurane (THF), to give colorless crystals of phenylacetyl glutamine 6. 1 H-NMR(300 MHz)(CDCl3 /CD3 OD) delta ppm 1.9-2.05 (mult, 1H); 2.13-2.36 (mult, 3H); 3.58 (s, 2H); 4.5 (mult, 1H); 7.23-7.38 (mult, 5H); Mass Spectrum (pos.FAB, MeOH):265 (M+H)+ (100%).
It is used as biomarker for metabolic age.
Computed Properties
Molecular Weight:264.28
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:7
Exact Mass:264.11100700
Monoisotopic Mass:264.11100700
Topological Polar Surface Area:110
Heavy Atom Count:19
Complexity:338
Defined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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