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Molecule
L-Glutamic Acid, 1,5-Dimethyl Ester, Hydrochloride (1:1)
CAS: 23150-65-4 · C7H14ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23150-65-4
- Molecular Formula
- C7H14ClNO4
- Molecular Mass
- 211.65 g/mol
Identifiers
CAS Registry Number
23150-65-4
SMILES
COC(=O)CC[C@H](N)C(=O)OC.Cl
InChI Key
MFUPLHQOVIUESQ-JEDNCBNOSA-N
InChI
InChI=1S/C7H13NO4.ClH/c1-11-6(9)4-3-5(8)7(10)12-2;/h5H,3-4,8H2,1-2H3;1H/t5-;/m0./s1
Names and Synonyms
- L-Glutamic Acid, 1,5-Dimethyl Ester, Hydrochloride (1:1) Systematic Name
- L-Glutamic acid, 1,5-dimethyl ester, hydrochloride (1:1) Synonym
- Glutamic acid, dimethyl ester, hydrochloride, L- Synonym
- L-Glutamic acid, dimethyl ester, hydrochloride Synonym
- Dimethyl L-glutamate hydrochloride Synonym
- Glutamic acid dimethyl ester hydrochloride Synonym
- Dimethyl glutamate hydrochloride Synonym
- NSC 83254 Synonym
- Dimethyl (S)-2-aminopentanedioate hydrochloride Synonym
- L-Glu(OMe)OMe hydrochloride Synonym
- 1,5-Dimethyl (2S)-2-aminopentanedioate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.65 g/mol | CAS Common Chemistry |
| 211.645 g/mol | RDKit | |
| 211.642 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)CCC(N)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO4.ClH/c1-11-6(9)4-3-5(8)7(10)12-2;/h5H,3-4,8H2,1-2H3;1H/t5-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MFUPLHQOVIUESQ-JEDNCBNOSA-N | CAS Common Chemistry |
| Melting Point | 149 °C | CAS Common Chemistry |
| Name | L-Glutamic acid, 1,5-dimethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.62 Ų | RDKit |
| LogP | -0.13829999999999992 | RDKit |
| -0.1383 | RDKit | |
| Molar Refractivity | 48.489400000000025 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 211.061135608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 211.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14ClNO4.
