Back to Search
N-Acetyl-L-Glutamine
CAS: 35305-74-9 | C7H12N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35305-74-9
Molecular Formula:
C7H12N2O4
Molecular Mass:
188.18 g/mol
Names and Synonyms:
N-Acetyl-L-Glutamine
L-Glutamine, N-acetyl-
N-Acetyl-L-glutamine
Acetylglutamine
(S)-5-Acetamido-2-amino-5-oxopentanoic acid
(2S)-2-Amino-5-acetamido-5-oxopentanoic acid
Identifiers:
SMILES:
CC(O)=NC(=O)CC[C@H](N)C(=O)O
InChI:
InChI=1S/C7H12N2O4/c1-4(10)9-6(11)3-2-5(8)7(12)13/h5H,2-3,8H2,1H3,(H,12,13)(H,9,10,11)/t5-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.18 g/mol | CAS Common Chemistry |
| 188.18299999999996 g/mol | RDKit | |
| 188.079706864 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CCC(=O)NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12N2O4/c1-4(10)9-6(11)3-2-5(8)7(12)13/h5H,2-3,8H2,1H3,(H,12,13)(H,9,10,11)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SGKPDOQKJBOJTE-YFKPBYRVSA-N | CAS Common Chemistry |
| Name | N-Acetyl-L-glutamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 112.98 Ų | RDKit |
| LogP | -0.31849999999999984 | RDKit |
| Molar Refractivity | 45.59000000000001 | RDKit |
