2-Azaniumyl-3-propylsulfinylpropanoate
PubChem CID: 25202184
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Aminoacids |
| Deep Smiles | [O-]C=O)C[NH3+])CS=O)CCC |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 154.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-azaniumyl-3-propylsulfinylpropanoate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -2.8 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H13NO3S |
| Inchi Key | JZKMSAGUCSIIAH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | (R)C(R)S-S-Propylcysteine sulphoxide, 2-Amino-3-(propane-1-sulfinyl)propanoate, 2-Amino-3-(propane-1-sulphinyl)propanoate, 2-Amino-3-(propane-1-sulphinyl)propanoic acid, (r)c(r)s- s-propylcysteine sulfoxide |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)[O-], CS(C)=O, C[NH3+] |
| Compound Name | 2-Azaniumyl-3-propylsulfinylpropanoate |
| Kingdom | Organic compounds |
| Exact Mass | 179.062 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 179.062 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 179.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H13NO3S/c1-2-3-11(10)4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) |
| Smiles | CCCS(=O)CC(C(=O)[O-])[NH3+] |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Alpha amino acids |
| 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