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Phenylacetylglutamine

CAT: 0127-BUP14560-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP14560-01Size:50 mg
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CAS Number
28047-15-6
Synonyms
NSC 203800, Phenyl-Ac-Gln-OH, Phenylacetyl-L-glutamine
MDL Number
MFCD01725188
Purity
=95%
Smiles
[C@H](NC(CC1=CC=CC=C1)=O)(CCC(N)=O)C(O)=O

Chemical Information

Phenylacetylglutamine

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.

CAS Number28047-15-6
PubChem CID92258
IUPAC Name(2S)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoic acid
Molecular FormulaC13H16N2O4
Molecular Weight264.28
XLogP0
Topological Polar Surface Area109
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count19
Formal Charge0
Complexity338
SMILES
C1=CC=C(C=C1)CC(=O)N[C@@H](CCC(=O)N)C(=O)O
InChI
InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1
InChIKey
JFLIEFSWGNOPJJ-JTQLQIEISA-N
Chemical Structure
2D Structure
2D structure of Phenylacetylglutamine
CAS: 28047-15-6
CID: 92258
Formula: C13H16N2O4
MW: 264.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight264.28
XLogP30
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass264.11100700
Monoisotopic Mass264.11100700
Topological Polar Surface Area109 Ų
Heavy Atom Count19
Formal Charge0
Complexity338
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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