Basic information
- CAS
28047-15-6- Standard SMILES
NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)O- InChIKey
JFLIEFSWGNOPJJ-JTQLQIEISA-N- Molecular formula
- C13H16N2O4
- Average molar mass
- 264.28 g/mol
- Monoisotopic mass
- 264.111007
Overview
N(2)-phenylacetyl-L-glutamine is an a N2-phenylacetylglutamine having L-configuration. It has a role as a human metabolite. It is a conjugate acid of a N(2)-phenylacetyl-L-glutaminate.
Names & identifiers
- Preferred name
- Phenylacetylglutamine
- IUPAC
- (2S)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoic acid
- English name
- Phenylac-Gln-OH
- Molecular formula
- C13H16N2O4
- Molecular weight
- 264.28
Names & synonyms
Phenylacetylglutamine28047-15-6Phenylacetyl-L-glutamineL-Glutamine, N2-(phenylacetyl)-92358I79RG(2S)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoic acidDTXSID90182324NSC-203800ASTUGENAL COMPONENT PHENYLACETYLGLUTAMINEANTINEOPLASTON AS2-1 COMPONENT PHENYLACETYLGLUTAMINEANTINEOPLASTON AS 2-1 COMPONENT PHENYLACETYLGLUTAMINE(2S)-5-amino-5-oxo-2-((2-phenylacetyl)amino)pentanoic acid
Show more names
4-Hydroxyphenylacetylglutamine2-[[2-(4-hydroxyphenyl)acetyl]amino]pentanedioic acidNSC 203800BRN 2873811Na-L-glutaMinePA-L-Glutamine
RefChem:861691DTXCID00104815PHENYLAC-GLN-OHPhenylacetyl L-Glutamine(S)-5-Amino-5-oxo-2-(2-phenylacetamido)pentanoic acidalpha-N-Phenylacetyl-L-glutamineN2-(2-Phenylacetyl)-L-glutamineL-N(sup 2)-(Phenylacetyl)glutamine
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 338
Experimental & physicochemical properties
Physical DescriptionSolid
Collision Cross Section
171.25 Ų [M+Na]+ [CCS Type: DT; Method: stepped-field]
158.7 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
159.9 Ų [M+H]+
Physicochemical properties
- Melting point
- 85 · 85-87C
- Boiling point
- 655.5 · 655.5±55.0 °C(Predicted)
- Density
- 1.279 · 1.279
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 3.4 · 3.40±0.10(Predicted)
- color
- White to Off-White
- biological source
- synthetic
- optical activity
- Consistent with structure
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory.
Safety data
- wgk
- WGK 3
- hs_code
- 2924190090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Pharmacology
Tissue LocationsPlacenta
Cellular LocationsCytoplasm
Metabolite PathwaysPhenylalanine metabolism
Applications
UsesPHENYLAC-GLN-OH is used as biomarker for metabolic age.
UsesIt is used as biomarker for metabolic age.
Suppliers100 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
盐城通铭生物科技有限公司15195160625 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
Related reactions
4 records
Compound notes
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