(2S)-2-azaniumyl-4-(dimethylsulfaniumyl)butanoate
PubChem CID: 7098638
Connections displayed (default: 10).
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| Compound Synonyms | S-Methyl-L-methionine, S-methylmethionine, S-methyl-L-methionine zwitterion, CHEBI:58252, (2S)-2-azaniumyl-4-(dimethylsulfaniumyl)butanoate |
|---|---|
| Topological Polar Surface Area | 68.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 111.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-azaniumyl-4-dimethylsulfoniobutanoate |
| Prediction Hob | 1.0 |
| Xlogp | -1.7 |
| Molecular Formula | C6H14NO2S+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | YDBYJHTYSHBBAU-YFKPBYRVSA-O |
| Fcsp3 | 0.8333333333333334 |
| Logs | -0.995 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.824 |
| Compound Name | (2S)-2-azaniumyl-4-(dimethylsulfaniumyl)butanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 164.075 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 164.075 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.3145499999999999 |
| Inchi | InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1 |
| Smiles | C[S+](C)CC[C@@H](C(=O)[O-])[NH3+] |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients