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(2R)-2-Amino-3-(methylsulfinyl)propanoic acid

PubChem CID: 182092

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Compound Synonyms 6853-87-8, S-Methyl-L-cysteine sulfoxide, (2R)-2-Amino-3-(methylsulfinyl)propanoic acid, S-Methyl-L-Cysteine Sulphoxide, S-Methylcysteine S-oxide, (2R)-2-amino-3-methylsulfinylpropanoic acid, (2R)-2-Amino-3-methylsulfinyl-propanoic acid, MFCD00152132, S-Methylcysteine sulfoxide, S-Methyl-L-Cysteine-S-oxide, Methyl alliin, D8W7K73RV4, NSC-226572, 3-(methylsulfinyl)-L-alanine, SCHEMBL209225, (2R)-2-AMINO-3-METHANESULFINYLPROPANOIC ACID, CHEMBL464167, CHEBI:157782, DTXSID501306969, BBL102294, STL556093, AKOS006273020, CS-W018120, HY-W017404, DA-67642, DS-17496, FS146918, (2R)-2-amino-3-methylsulinylpropanoic acid, D87103, (R)-2-Amino-3-((S)-methylsulfinyl)propanoicacid, 3-(methylsulfinyl)-L-Alanine, Kale anemia factor, (R)-2-Amino-3-((S)-methylsulfinyl)propanoic acid, 899-340-8
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
Description S-methyl-l-cysteine sulfoxide, also known as methiin, (l-ala)-(R)-isomer or kale anemia factor, is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. S-methyl-l-cysteine sulfoxide is soluble (in water) and a moderately acidic compound (based on its pKa). S-methyl-l-cysteine sulfoxide can be found in radish and soft-necked garlic, which makes S-methyl-l-cysteine sulfoxide a potential biomarker for the consumption of these food products.
Classyfire Subclass Amino acids, peptides, and analogues
Isotope Atom Count 0.0
Molecular Complexity 136.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (2R)-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-BUKSALPDSA-N
Silicos It Class Soluble
Fcsp3 0.75
Rotatable Bond Count 3.0
Synonyms (+)-s-methyl-l-cysteine-sulfoxide, (+)s-methyl-l-cysteine sulfoxide, 5-methyl-l-cysteine-sulphoxide (methiin), methiin, s-me-l-cysteine sulfoxide, s-methyl cysteine sulfoxide
Esol Class Highly soluble
Functional Groups CC(=O)O, CN, CS(C)=O
Compound Name (2R)-2-Amino-3-(methylsulfinyl)propanoic acid
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?/m0/s1
Smiles CS(=O)C[C@@H](C(=O)O)N
Np Classifier Biosynthetic Pathway Amino acids and Peptides
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Small peptides

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