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Molecule
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
Identifiers
CAS Registry Number
3081-61-6
SMILES
CCN=C(O)CC[C@H](N)C(=O)O
InChI Key
DATAGRPVKZEWHA-YFKPBYRVSA-N
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
Names and Synonyms
- L-Theanine Synonym
- L-Glutamine, N-ethyl- Synonym
- Glutamine, N-ethyl-, L- Synonym
- N-Ethyl-L-glutamine Synonym
- L-Theanine Synonym
- Theanine Synonym
- Theanin Synonym
- Suntheanine Synonym
- NSC 21308 Synonym
- Nγ-Ethyl-L-glutamine Synonym
- Suntheanine CG 100 Synonym
- (2S)-2-Amino-4-(ethylcarbamoyl)butanoic acid Synonym
- (2S)-2-Azaniumyl-5-(ethylamino)-5-oxopentanoate Synonym
- (S)-2-Amino-5-(ethylamino)-5-oxopentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O=C(O)C(N)CCC(=O)NCC | CAS Common Chemistry |
| Molecular Mass | 174.20 g/mol | CAS Common Chemistry |
| 174.2 g/mol | RDKit | |
| 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 |
| 95.91 Ų | RDKit | |
| LogP | 0.1549000000000001 | RDKit |
| 0.1549 | RDKit | |
| Molar Refractivity | 45.45000000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 174.100442308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
0 ppm
| 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 = 174.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14N2O3.
