(E,2S)-2-amino-4-[(R)-methylsulfinyl]but-3-enoic acid
PubChem CID: 56932118
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 178.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E,2S)-2-amino-4-[(R)-methylsulfinyl]but-3-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -3.8 |
| Molecular Formula | C5H9NO3S |
| Prediction Swissadme | 0.0 |
| Inchi Key | RVHDJZGRYYPEGM-FXKWVFHUSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.367 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.16 |
| Compound Name | (E,2S)-2-amino-4-[(R)-methylsulfinyl]but-3-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 163.03 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 163.03 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 163.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | 1.7275724 |
| Inchi | InChI=1S/C5H9NO3S/c1-10(9)3-2-4(6)5(7)8/h2-4H,6H2,1H3,(H,7,8)/b3-2+/t4-,10+/m0/s1 |
| Smiles | C[S@@](=O)/C=C/[C@@H](C(=O)O)N |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Codonopsis Subglobosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients