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L-Theanine
CAS: 3081-61-6 | C7H14N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3081-61-6
Molecular Formula:
C7H14N2O3
Molecular Mass:
174.20 g/mol
Names and Synonyms:
L-Theanine
L-Glutamine, N-ethyl-
Glutamine, N-ethyl-, L-
N-Ethyl-L-glutamine
L-Theanine
Theanine
Theanin
Suntheanine
NSC 21308
Nγ-Ethyl-L-glutamine
Suntheanine CG 100
(2S)-2-Amino-4-(ethylcarbamoyl)butanoic acid
(2S)-2-Azaniumyl-5-(ethylamino)-5-oxopentanoate
(S)-2-Amino-5-(ethylamino)-5-oxopentanoic acid
Identifiers:
SMILES:
CCN=C(O)CC[C@H](N)C(=O)O
InChI:
InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
Key Properties
Melting Point
217-218 °C (decomp)
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 | 174.20 g/mol | CAS Common Chemistry |
| 174.2 g/mol | RDKit | |
| 174.100442308 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CCC(=O)NCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DATAGRPVKZEWHA-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 217-218 °C (decomp) | CAS Common Chemistry |
| Name | L-Theanine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 95.91000000000001 Ų | RDKit |
| LogP | 0.1549000000000001 | RDKit |
| Molar Refractivity | 45.45000000000001 | RDKit |
