(2R)-3-prop-2-enylsulfinyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid
PubChem CID: 44584450
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| Compound Synonyms | CHEMBL508940 |
|---|---|
| Topological Polar Surface Area | 176.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R)-3-prop-2-enylsulfinyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -5.4 |
| Molecular Formula | C12H21NO8S |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXMZQSGMNGTGGB-SENWMANUSA-N |
| Fcsp3 | 0.75 |
| Logs | -0.978 |
| Rotatable Bond Count | 8.0 |
| Logd | -1.97 |
| Compound Name | (2R)-3-prop-2-enylsulfinyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 339.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.099 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 339.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.9796308000000002 |
| Inchi | InChI=1S/C12H21NO8S/c1-2-3-22(20)5-7(11(17)18)13-6-12(19)10(16)9(15)8(14)4-21-12/h2,7-10,13-16,19H,1,3-6H2,(H,17,18)/t7-,8+,9+,10-,12+,22?/m0/s1 |
| Smiles | C=CCS(=O)C[C@@H](C(=O)O)NC[C@@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients