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Molecule
Ethyl L-Glutamate
CAS: 1119-33-1 · C7H13NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1119-33-1
- Molecular Formula
- C7H13NO4
- Molecular Mass
- 175.18 g/mol
Identifiers
CAS Registry Number
1119-33-1
SMILES
CCOC(=O)CC[C@H](N)C(=O)O
InChI Key
XMQUEQJCYRFIQS-YFKPBYRVSA-N
InChI
InChI=1S/C7H13NO4/c1-2-12-6(9)4-3-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m0/s1
Names and Synonyms
- Ethyl L-Glutamate Common Name
- L-Glutamic acid, 5-ethyl ester Synonym
- Glutamic acid, 5-ethyl ester, L- Synonym
- γ-Ethyl L-glutamate Synonym
- γ-Ethyl glutamate Synonym
- L-Glutamic acid γ-ethyl ester Synonym
- 5-Ethyl L-glutamate Synonym
- γ-Monoethyl glutamate Synonym
- Ethyl L-glutamate Synonym
- NSC 156977 Synonym
- NSC 16885 Synonym
- (2S)-2-Amino-5-ethoxy-5-oxopentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.18 g/mol | CAS Common Chemistry |
| 175.18399999999997 g/mol | RDKit | |
| 175.184 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CCC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO4/c1-2-12-6(9)4-3-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XMQUEQJCYRFIQS-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 191 °C | CAS Common Chemistry |
| Name | Ethyl L-glutamate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 89.62 Ų | RDKit |
| LogP | -0.25840000000000024 | RDKit |
| -0.2584 | RDKit | |
| Molar Refractivity | 41.4782 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 175.084457896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 175.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13NO4.
