(2S)-2-(methylamino)-4-[(R)-methylsulfinyl]butanoic acid
PubChem CID: 163007574
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| Topological Polar Surface Area | 85.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-2-(methylamino)-4-[(R)-methylsulfinyl]butanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -3.4 |
| Molecular Formula | C6H13NO3S |
| Prediction Swissadme | 0.0 |
| Inchi Key | AUSWUQNSPJCDGK-ULHQUTTKSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -0.716 |
| Rotatable Bond Count | 5.0 |
| Logd | -1.745 |
| Compound Name | (2S)-2-(methylamino)-4-[(R)-methylsulfinyl]butanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 179.062 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 179.062 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 179.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.5207058000000002 |
| Inchi | InChI=1S/C6H13NO3S/c1-7-5(6(8)9)3-4-11(2)10/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-,11+/m0/s1 |
| Smiles | CN[C@@H](CC[S@](=O)C)C(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Source_db:cmaup_ingredients