S-Methylcysteine S-oxide
PubChem CID: 99483
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| Compound Synonyms | Methyiin, pyrolyzate, 23315-24-4, (Methylsulfinyl)-L-alanine, S-Methylcysteine S-oxide, S-Methylcysteine sulfoxide, Methyl alliin, L-Alanine, 3-(methylsulfinyl)-, S-Methyl-L-Cysteine-S-oxide, D8W7K73RV4, Alanine, 3-(methylsulfinyl)-, L-, S-Methylaptein sulfoxide, pyrolyzate, S-Methylcysteine sulfoxide, pyrolyzate, NSC 226572, S-Methylaptein sulfoxide, Alanine, 3-(methylsulfinyl)-, L-, pyrolyzate, UNII-D8W7K73RV4, SCHEMBL11268932, (+)-S-Methyl-L-cystein-sulfoxid, D-ALANINE, 3-(METHYLSULFINYL)-, DB-275659, (2S)-2-amino-3-methanesulfinylpropanoic acid, (2S)-2-Amino-3-(methylsulfinyl)propanoic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Aminoacids, Dipeptides |
| Deep Smiles | CS=O)C[C@H]C=O)O))N |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 136.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-amino-3-methylsulfinylpropanoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H9NO3S |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZZLHPCSGGOGHFW-ZMQIUWNVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -0.899 |
| Rotatable Bond Count | 3.0 |
| Logd | -1.922 |
| Synonyms | s-methyl-cysteine sulfoxide |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CN, CS(C)=O |
| Compound Name | S-Methylcysteine S-oxide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 151.03 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 151.03 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 151.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | 2.1107405999999997 |
| Inchi | InChI=1S/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9?/m1/s1 |
| Smiles | CS(=O)C[C@H](C(=O)O)N |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all