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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
Names and Synonyms:
5-Methyl Hydrogen L-Glutamate
L-Glutamic acid, 5-methyl ester
Glutamic acid, 5-methyl ester, L-
5-Methyl hydrogen L-glutamate
L-Glutamic acid γ-methyl ester
γ-Methyl L-glutamate
5-Methyl L-glutamate
Glutamic acid 5-methyl ester
γ-Methyl (S)-glutamate
4(S)-Carboxy-4-aminobutanoic acid methyl ester
γ-Methyl L-glutamate
NSC 12959
(S)-2-Aminopentanedioic acid 5-methyl ester
(S)-Glutamic acid 5-methyl ester
(2S)-2-Amino-5-methoxy-5-oxo-pentanoic acid
Identifiers:
SMILES:
COC(=O)CC[C@H](N)C(=O)O
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
Key Properties
Melting Point
172.6-173.6 °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 | 161.16 g/mol | CAS Common Chemistry |
| 161.157 g/mol | RDKit | |
| 161.068807832 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 |
| Molar Refractivity | 36.86119999999999 | RDKit |
