(2S,3R)-2-azaniumyl-3-hydroxy-4-methylpentanoate
PubChem CID: 6994742
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (2S,3R)-2-azaniumyl-3-hydroxy-4-methylpentanoate |
|---|---|
| Topological Polar Surface Area | 88.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 119.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3R)-2-azaniumyl-3-hydroxy-4-methylpentanoate |
| Prediction Hob | 1.0 |
| Xlogp | -2.0 |
| Molecular Formula | C6H13NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZAYJDMWJYCTABM-CRCLSJGQSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -0.376 |
| Rotatable Bond Count | 2.0 |
| Logd | -1.871 |
| Compound Name | (2S,3R)-2-azaniumyl-3-hydroxy-4-methylpentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 147.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 147.09 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 147.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.6929212000000002 |
| Inchi | InChI=1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5+/m0/s1 |
| Smiles | CC(C)[C@H]([C@@H](C(=O)[O-])[NH3+])O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients