3-(Acetylthio)-2-(mercaptomethyl)propanoic acid
PubChem CID: 85798858
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| Compound Synonyms | S-Acetyl dihydroasparagusic acid, 3-(Acetylthio)-2-(mercaptomethyl)propanoic acid, 38146-83-7, CHEBI:173932, DTXSID401244796, 2-(acetylsulanylmethyl)-3-sulanylpropanoic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | SCCC=O)O))CSC=O)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Fatty acyls |
| Description | Constituent of asparagusAsparagus officinalis. S-Acetyl dihydroasparagusic acid is found in asparagus and green vegetables. |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 158.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(acetylsulfanylmethyl)-3-sulfanylpropanoic acid |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O3S2 |
| Inchi Key | PXKKBEIPDBKGPW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | S-Acetyl dihydroasparagusic acid, S-Acetyl dihydroasparagusate, 3-(Acetylsulfanyl)-2-(sulfanylmethyl)propanoate, 3-(Acetylsulphanyl)-2-(sulphanylmethyl)propanoate, 3-(Acetylsulphanyl)-2-(sulphanylmethyl)propanoic acid, s-acetyl dihydroasparagusic acid, s-acetyl-dihydroasparagusic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CS, CSC(C)=O |
| Compound Name | 3-(Acetylthio)-2-(mercaptomethyl)propanoic acid |
| Kingdom | Organic compounds |
| Exact Mass | 194.007 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.007 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 194.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H10O3S2/c1-4(7)11-3-5(2-10)6(8)9/h5,10H,2-3H2,1H3,(H,8,9) |
| Smiles | CC(=O)SCC(CS)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Branched fatty acids |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all