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Molecule
N-Acetyl-L-Glutamine
CAS: 35305-74-9 · C7H12N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35305-74-9
- Molecular Formula
- C7H12N2O4
- Molecular Mass
- 188.18 g/mol
Identifiers
CAS Registry Number
35305-74-9
SMILES
CC(O)=NC(=O)CC[C@H](N)C(=O)O
InChI Key
SGKPDOQKJBOJTE-YFKPBYRVSA-N
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
Names and Synonyms
- N-Acetyl-L-Glutamine Synonym
- L-Glutamine, N-acetyl- Synonym
- N-Acetyl-L-glutamine Synonym
- Acetylglutamine Synonym
- (S)-5-Acetamido-2-amino-5-oxopentanoic acid Synonym
- (2S)-2-Amino-5-acetamido-5-oxopentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.18 g/mol | CAS Common Chemistry |
| 188.18299999999996 g/mol | RDKit | |
| 188.183 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 |
| -0.3185 | RDKit | |
| Molar Refractivity | 45.59000000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 188.079706864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 188.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12N2O4.
