(R)C(R)S-S-Propylcysteine sulfoxide
PubChem CID: 350625
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| Compound Synonyms | (R)C(R)S-S-Propylcysteine sulfoxide, 2-amino-3-propylsulfinylpropanoic acid, 17935-27-2, NSC-513365, NSC513365, 3-(Propane-1-sulfinyl)alanine, SCHEMBL17789223, DTXSID50939013, CHEBI:173840, JZKMSAGUCSIIAH-UHFFFAOYSA-N, 2-amino-3-propylsulinylpropanoic acid, AKOS014774604, 2-AMINO-3-(PROPANE-1-SULFINYL)PROPANOIC ACID |
|---|---|
| Topological Polar Surface Area | 99.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 11.0 |
| Description | (r)c(r)s-s-propylcysteine sulfoxide is a member of the class of compounds known as alpha amino acids. Alpha amino acids are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon) (r)c(r)s-s-propylcysteine sulfoxide is soluble (in water) and a moderately acidic compound (based on its pKa). (r)c(r)s-s-propylcysteine sulfoxide can be found in garden onion and onion-family vegetables, which makes (r)c(r)s-s-propylcysteine sulfoxide a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 160.0 |
| Database Name | fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-amino-3-propylsulfinylpropanoic acid |
| Nih Violation | False |
| Class | Carboxylic acids and derivatives |
| Xlogp | -3.4 |
| Superclass | Organic acids and derivatives |
| Is Pains | False |
| Subclass | Amino acids, peptides, and analogues |
| Molecular Formula | C6H13NO3S |
| Inchi Key | JZKMSAGUCSIIAH-UHFFFAOYSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | 3-(Propylsulfinyl)alanine, 9CI, b-Propylsulfenylalanine, Dihydroalliin, Propiin |
| Substituent Name | Alpha-amino acid, Sulfoxide, Sulfinyl compound, Monocarboxylic acid or derivatives, Carboxylic acid, Hydrocarbon derivative, Primary amine, Organosulfur compound, Organooxygen compound, Organonitrogen compound, Primary aliphatic amine, Carbonyl group, Amine, Aliphatic acyclic compound |
| Compound Name | (R)C(R)S-S-Propylcysteine sulfoxide |
| Kingdom | Organic compounds |
| Exact Mass | 179.062 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 179.062 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 179.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| 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)N |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all