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N-Acetylglutamic Acid
CAS: 5817-08-3 | C7H11NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5817-08-3
Molecular Formula:
C7H11NO5
Molecular Mass:
189.17 g/mol
Names and Synonyms:
N-Acetylglutamic Acid
Glutamic acid, N-acetyl-
Glutamic acid, N-acetyl-, DL-
N-Acetylglutamic acid
DL-Acetylglutamic acid
N-Acetyl-DL-glutamic acid
NSC 10854
2-Acetylamino-pentanedioic acid
2-Acetamidopentanedioic acid
Glutamic acid, N-(1-methylethenyl)-
Identifiers:
SMILES:
CC(O)=NC(CCC(=O)O)C(=O)O
InChI:
InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)
Key Properties
Melting Point
176-180 °C
CAS Common Chemistry
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 | 189.17 g/mol | CAS Common Chemistry |
| 189.167 g/mol | RDKit | |
| 189.063722452 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Acetylglutamic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCC(NC(=O)C)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=RFMMMVDNIPUKGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176-180 °C | CAS Common Chemistry |
| Name | N-Acetyl-DL-glutamic acid | CAS Common Chemistry |
| N-Acetylglutamic acid | CAS Common Chemistry | |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 107.19000000000001 Ų | RDKit |
| LogP | 0.28080000000000005 | RDKit |
| Molar Refractivity | 44.031400000000005 | RDKit |
