L-gamma-Glutamyl-S-methyl-L-cysteinyl-beta-alanine
PubChem CID: 155166912
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 102148-91-4, L-gamma-Glutamyl-S-methyl-L-cysteinyl-beta-alanine, (2S)-2-amino-5-(((2R)-1-(2-carboxyethylamino)-3-methylsulfanyl-1-oxopropan-2-yl)amino)-5-oxopentanoic acid, (2S)-2-amino-5-[[(2R)-1-(2-carboxyethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid, SCHEMBL22498285, DTXSID301259899, L-I(3)-Glutamyl-S-methyl-L-cysteinyl-I(2)-alanine |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 184.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Dipeptides |
| Deep Smiles | CSC[C@@H]C=O)NCCC=O)O))))))NC=O)CC[C@@H]C=O)O))N |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Peptidomimetics |
| Classyfire Subclass | Hybrid peptides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-2-amino-5-[[(2R)-1-(2-carboxyethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H21N3O6S |
| Inchi Key | MSEXKIKRSMQHDG-YUMQZZPRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | gamma glutamyl-s-methylcysteinyl-beta-alanine |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)NC, CC(=O)O, CN, CNC(C)=O, CSC |
| Compound Name | L-gamma-Glutamyl-S-methyl-L-cysteinyl-beta-alanine |
| Exact Mass | 335.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 335.115 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 335.38 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H21N3O6S/c1-22-6-8(11(19)14-5-4-10(17)18)15-9(16)3-2-7(13)12(20)21/h7-8H,2-6,13H2,1H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/t7-,8-/m0/s1 |
| Smiles | CSC[C@@H](C(=O)NCCC(=O)O)NC(=O)CC[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 |
- 1. Outgoing r'ship
FOUND_INto/from Vigna Mungo (Plant) Rel Props:Reference:ISBN:9788171360536