Standard Compound Records

Database Entry: cq_10496

2D-Structure

3D-Structure

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Basic Information

Name:N2-Acetyl-L-glutamine
Synonyms:N2-Acetyl-L-glutamine;2490-97-3;30703-24-3;7577-60-8;Aceglutamid;Aceglutamida [INN-Spanish];Aceglutamide;Aceglutamidum [INN-Latin];Acetylglutamine;EINECS 219-647-7;Glutamine, N2-acetyl-, L- (8CI);L-Glutamine, N2-acetyl-;N(sup2)-Acetyl-L-glutamine;N-Acetyl-L-glutamine;NSC 186896;2-acetamido-4-carbamoyl-butanoic acid;2-acetamido-4-aminocarbonyl-butanoic acid
Molecular Weight:188.18118
Formula:C7H12N2O4
CAS:2490-97-3;30703-24-3;7577-60-8
Isomeric SMILES:CC(=O)NC(CCC(=O)N)C(=O)O
Canonical SMILES:CC(=O)NC(CCC(=O)N)C(=O)O
InChI:InChI=1/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:6.58E+005 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.11 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:680315
PubChem CID:25561
ChemIDplus:002490973
CHEBI:
HMDB:|HMDB06029|
PDB Component ID:|NLQ|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|N_acetyl_L_glutamine|

NMR related

MMCD Experimental_NMR: expnmr_00141 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1221721,5,6,71123.3N_AN_AN_A
2C4211622,15,1844170.5N_AN_AN_A
3O1510211010N_AN_AN_AN_A
4N181321,25,499N_AN_AN_AN_A
5C3252018,24,19,125553.7N_AN_AN_A
6C2241925,23,10,112226.6N_AN_AN_A
7C2231824,20,8,93333.0N_AN_AN_A
8C4201523,14,1766174.0N_AN_AN_A
9O149201111N_AN_AN_AN_A
10N171220,2,388N_AN_AN_AN_A
11C4191425,13,1677175.0N_AN_AN_A
12O138191212N_AN_AN_AN_A
13O161119,11312N_AN_AN_AN_A
14H5422N_AN_A2.02N_AN_AN_A
15H6422N_AN_A2.02N_AN_AN_A
16H7422N_AN_A2.02N_AN_AN_A
17H4318N_AN_A8.32N_AN_AN_A
18H12725N_AN_A4.46N_AN_AN_A
19H10624N_AN_A2.06N_AN_AN_A
20H11624N_AN_A2.06N_AN_AN_A
21H8523N_AN_A2.18N_AN_AN_A
22H9523N_AN_A2.18N_AN_AN_A
23H2217N_AN_A7.21N_AN_AN_A
24H3217N_AN_A7.21N_AN_AN_A
25H1116N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:188.079706884
C13N14 Mass data:195.103190749
C12N15 Mass data:190.07377667
C13N15 Mass data:197.097260535

Miscellanea

Order_Status:DONE
Organism:hsa
Location:
Isomer:
Salt:
Data Source:pdb;hmdb
Similar Structure:
Comments: