(2S)-4-[(E)-2-(carboxymethylamino)vinyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
PubChem CID: 135809744
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| Compound Synonyms | C08566, AC1NQY73, (2S)-4-[(E)-2-(carboxymethylamino)vinyl]-2,3-dihydropyridine-2,6-dicarboxylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC1 |
| Deep Smiles | OC=O)C/N=C/C=C/C[C@H]NC=C/6)C=O)O))))C=O)O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | CC1CCNCC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 491.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S,4Z)-4-[2-(carboxymethylimino)ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12N2O6 |
| Scaffold Graph Node Bond Level | C=C1C=CNCC1 |
| Inchi Key | ZZZQMKRQWYRKFG-SDYYGWODSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | portulacaxanthin 3 |
| Esol Class | Very soluble |
| Functional Groups | C/N=C/C=C1C=C(C(=O)O)NCC1, CC(=O)O |
| Compound Name | (2S)-4-[(E)-2-(carboxymethylamino)vinyl]-2,3-dihydropyridine-2,6-dicarboxylic acid |
| Exact Mass | 268.07 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.07 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 268.22 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H12N2O6/c14-9(15)5-12-2-1-6-3-7(10(16)17)13-8(4-6)11(18)19/h1-3,8,13H,4-5H2,(H,14,15)(H,16,17)(H,18,19)/b6-1+,12-2?/t8-/m0/s1 |
| Smiles | C\1[C@H](NC(=C/C1=C\C=NCC(=O)O)C(=O)O)C(=O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Portulaca Grandiflora (Plant) Rel Props:Reference:ISBN:9788172362461