(3R,5S)-5-methyl-1-oxo-1,4-thiazinane-3-carboxylic acid
PubChem CID: 91808874
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| Compound Synonyms | SCHEMBL25411320 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | C[C@H]CS=O)C[C@H]N6)C=O)O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | O[SH]1CCNCC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 194.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,5S)-5-methyl-1-oxo-1,4-thiazinane-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H11NO3S |
| Scaffold Graph Node Bond Level | O=S1CCNCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYMHODZXTIGVPA-OHYCWAGJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -0.773 |
| Rotatable Bond Count | 1.0 |
| Logd | -1.574 |
| Synonyms | cyclo alliin, cycloalliin, cycloallin |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CNC, CS(C)=O |
| Compound Name | (3R,5S)-5-methyl-1-oxo-1,4-thiazinane-3-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 177.046 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 177.046 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 177.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | 1.4078050000000004 |
| Inchi | InChI=1S/C6H11NO3S/c1-4-2-11(10)3-5(7-4)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9)/t4-,5-,11?/m0/s1 |
| Smiles | C[C@H]1CS(=O)C[C@H](N1)C(=O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ascalonicum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 3. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all