Homoglutathione
PubChem CID: 440380
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| Compound Synonyms | homoglutathione, 18710-27-5, L-gamma-glutamyl-L-cysteinyl-beta-alanine, (2S)-2-amino-5-[[(2R)-1-(2-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid, H-GLU(CYS-BETA-ALA-OH)-OH, L=L-Homoglutathione, MFCD01318801, C04544, SCHEMBL2067187, CHEBI:17078, DTXSID301317148, HY-P4450, gamma-glutamyl-cysteinyl-beta-alanine, Homoglutathione (H-gGlu-Cys-bAla-OH), DA-74257, FH109127, Homoglutathione H-Glu(Cys-b-Ala-OH)-OH, Q27102200, 2-amino-4-({1-[(2-carboxyethyl)carbamoyl]-2-sulfanylethyl}carbamoyl)butanoic acid, N5-((R)-1-((2-Carboxyethyl)amino)-3-mercapto-1-oxopropan-2-yl)-L-glutamine |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Dipeptides |
| Deep Smiles | SC[C@@H]C=O)NCCC=O)O))))))NC=O)CC[C@@H]C=O)O))N |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Peptidomimetics |
| Classyfire Subclass | Hybrid peptides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-2-amino-5-[[(2R)-1-(2-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -4.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H19N3O6S |
| Inchi Key | HKBNQXMLSMKLJV-BQBZGAKWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | homoglutathione |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)NC, CC(=O)O, CN, CNC(C)=O, CS |
| Compound Name | Homoglutathione |
| Exact Mass | 321.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 321.099 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 321.35 |
| 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/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1 |
| Smiles | C(CC(=O)N[C@@H](CS)C(=O)NCCC(=O)O)[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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