(2S)-2-amino-5-[[(1R)-1-carboxy-2-[(E)-prop-1-enyl]sulfinylethyl]amino]-5-oxopentanoic acid
PubChem CID: 11174243
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| Compound Synonyms | 19123-62-7, L-?gamma-?Glutamyl-?3-?(1-?propenylsulfinyl)?-?L-?alanine, SCHEMBL2639637, gamma-L-Glutamyl-S-(1-propenyl)-cysteine sulfoxide, (2S)-2-Amino-5-(((1R)-1-carboxy-2-(prop-1-en-1-ylsulfinyl)ethyl)amino)-5-oxopentanoic acid |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 20.0 |
| Description | Gamma-l-glutamyl-s-(1-propenyl)-cysteine sulfoxide is soluble (in water) and a moderately acidic compound (based on its pKa). Gamma-l-glutamyl-s-(1-propenyl)-cysteine sulfoxide can be found in garden onion, which makes gamma-l-glutamyl-s-(1-propenyl)-cysteine sulfoxide a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 423.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-2-amino-5-[[(1R)-1-carboxy-2-[(E)-prop-1-enyl]sulfinylethyl]amino]-5-oxopentanoic acid |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Xlogp | -4.2 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Molecular Formula | C11H18N2O6S |
| Prediction Swissadme | 0.0 |
| Inchi Key | LMNDKWXDMBGGAL-DGLWNAOESA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -1.795 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.137 |
| Synonyms | g-L-Glutamyl-S-(1-propenyl)-cysteine sulfoxide, g-L-Glutamyl-S-(1-propenyl)-cysteine sulphoxide, gamma-L-Glutamyl-S-(1-propenyl)-cysteine sulphoxide, Γ-L-glutamyl-S-(1-propenyl)-cysteine sulfoxide, Γ-L-glutamyl-S-(1-propenyl)-cysteine sulphoxide |
| Compound Name | (2S)-2-amino-5-[[(1R)-1-carboxy-2-[(E)-prop-1-enyl]sulfinylethyl]amino]-5-oxopentanoic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 306.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.089 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 306.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | 1.173092 |
| Inchi | InChI=1S/C11H18N2O6S/c1-2-5-20(19)6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,5,7-8H,3-4,6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/b5-2+/t7-,8-,20?/m0/s1 |
| Smiles | C/C=C/S(=O)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Dipeptides |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lotus Corniculatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all