2-Amino-5-(ethylamino)-5-oxopentanoic acid
PubChem CID: 228398
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| Compound Synonyms | DL-Theanine, 34271-54-0, 2-amino-5-(ethylamino)-5-oxopentanoic acid, 2-amino-4-(ethylcarbamoyl)butanoic acid, MFCD08460601, n-ethylglutamine, NSC21308, L-Glutamic Acid gamma-ethyl amide, Ngamma-Ethyl-L-glutamine, MFCD00059653, L-Theanin, Ng-Ethyl-L-glutamine, 2-Amino-5-(ethylamino)-5-oxopentanoicacid, SCHEMBL290430, (2S)-2-azaniumyl-5-(ethylamino)-5-oxopentanoate, CHEMBL4303298, DTXSID20863098, DL-Theanine (H-DL-Gln(Et)-OH), AC9268, AKOS006230087, NCGC00095702-01, AC-23977, LS-13325, SY006013, SY250932, DB-047911, EN300-7810342, BRD-A08715367-001-01-7, N-Ethyl-L-glutamine, L-Glutamic acid gamma-(ethylamide) |
|---|---|
| Topological Polar Surface Area | 92.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 12.0 |
| Description | Constituent of tea (Thea sinensis) and of the fungus Xerocomus badius (kostanjevka). L-Theanine is found in tea and mushrooms. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 170.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-amino-5-(ethylamino)-5-oxopentanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -3.6 |
| Molecular Formula | C7H14N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DATAGRPVKZEWHA-UHFFFAOYSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -0.84 |
| Rotatable Bond Count | 5.0 |
| Logd | -1.078 |
| Synonyms | (+)-Theanine, L-gamma-Glutamylethylamide, L-Theanine, N-gamma-Ethyl-L-glutamine, Theanine, Theanine, L-form |
| Compound Name | 2-Amino-5-(ethylamino)-5-oxopentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 174.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 174.1 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 174.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.4322600000000003 |
| 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) |
| Smiles | CCNC(=O)CCC(C(=O)O)N |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Croton Draconoide (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Croton Lechleri (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Leontice Robustum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Leontice Smirnowii (Plant) Rel Props:Source_db:cmaup_ingredients