2-Amino-3-(propyldisulfanyl)propanoic acid
PubChem CID: 560398
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| Compound Synonyms | SCHEMBL5003612 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Aminoacids |
| Deep Smiles | CCCSSCCC=O)O))N |
| 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 | 121.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-amino-3-(propyldisulfanyl)propanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H13NO2S2 |
| Inchi Key | JVVXIPKJTDVPQZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | s-propylthio-l-cysteine |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CN, CSSC |
| Compound Name | 2-Amino-3-(propyldisulfanyl)propanoic acid |
| Exact Mass | 195.039 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 195.039 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 195.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H13NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) |
| Smiles | CCCSSCC(C(=O)O)N |
| 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 Cepa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21854077