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Molecule
5-Methyl Hydrogen L-Glutamate
CAS: 1499-55-4 · C6H11NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1499-55-4
- Molecular Formula
- C6H11NO4
- Molecular Mass
- 161.16 g/mol
Identifiers
CAS Registry Number
1499-55-4
SMILES
COC(=O)CC[C@H](N)C(=O)O
InChI Key
ZGEYCCHDTIDZAE-BYPYZUCNSA-N
InChI
InChI=1S/C6H11NO4/c1-11-5(8)3-2-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1
Names and Synonyms
- 5-Methyl Hydrogen L-Glutamate Systematic Name
- L-Glutamic acid, 5-methyl ester Synonym
- Glutamic acid, 5-methyl ester, L- Synonym
- 5-Methyl hydrogen L-glutamate Synonym
- L-Glutamic acid γ-methyl ester Synonym
- γ-Methyl L-glutamate Synonym
- 5-Methyl L-glutamate Synonym
- Glutamic acid 5-methyl ester Synonym
- γ-Methyl (S)-glutamate Synonym
- 4(S)-Carboxy-4-aminobutanoic acid methyl ester Synonym
- γ-Methyl L-glutamate Synonym
- NSC 12959 Synonym
- (S)-2-Aminopentanedioic acid 5-methyl ester Synonym
- (S)-Glutamic acid 5-methyl ester Synonym
- (2S)-2-Amino-5-methoxy-5-oxo-pentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.16 g/mol | CAS Common Chemistry |
| 161.157 g/mol | RDKit | |
| Name | 5-Methyl hydrogen L-glutamate | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CCC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO4/c1-11-5(8)3-2-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZGEYCCHDTIDZAE-BYPYZUCNSA-N | CAS Common Chemistry |
| Melting Point | 172.6-173.6 °C | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 89.62 Ų | RDKit |
| LogP | -0.6484999999999999 | RDKit |
| -0.6485 | RDKit | |
| Molar Refractivity | 36.86119999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 161.068807832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 161.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NO4.
