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Molecule
N-Acetylglutamic Acid
CAS: 5817-08-3 · C7H11NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5817-08-3
- Molecular Formula
- C7H11NO5
- Molecular Mass
- 189.17 g/mol
Identifiers
CAS Registry Number
5817-08-3
SMILES
CC(O)=NC(CCC(=O)O)C(=O)O
InChI Key
RFMMMVDNIPUKGG-UHFFFAOYSA-N
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)
Names and Synonyms
- N-Acetylglutamic Acid Common Name
- Glutamic acid, N-acetyl- Synonym
- Glutamic acid, N-acetyl-, DL- Synonym
- N-Acetylglutamic acid Synonym
- DL-Acetylglutamic acid Synonym
- N-Acetyl-DL-glutamic acid Synonym
- NSC 10854 Synonym
- 2-Acetylamino-pentanedioic acid Synonym
- 2-Acetamidopentanedioic acid Synonym
- Glutamic acid, N-(1-methylethenyl)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.17 g/mol | CAS Common Chemistry |
| 189.167 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 |
| 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 |
| 107.19 Ų | RDKit | |
| LogP | 0.28080000000000005 | RDKit |
| 0.2808 | RDKit | |
| 0.27 | chempirical lib | |
| Molar Refractivity | 44.031400000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 189.063722452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 189.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H11NO5.
