(2S,4S)-Pinnatanine
PubChem CID: 53467538
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| Compound Synonyms | (2S,4S)-Pinnatanine, 2-amino-4-{[(1E)-2-ethenyl-3-hydroxyprop-1-en-1-yl]carbamoyl}-4-hydroxybutanoic acid, CHEBI:143049, LMFA01050445 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Aminoacids |
| Deep Smiles | OC/C=C/NC=O)CCCC=O)O))N)))O)))))/C=C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-amino-4-hydroxy-5-[[(1E)-2-(hydroxymethyl)buta-1,3-dienyl]amino]-5-oxopentanoic acid |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -3.8 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16N2O5 |
| Inchi Key | VYDAYIZJJUOQMT-GQCTYLIASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | (2s, 4s)-pinnatanine |
| Esol Class | Highly soluble |
| Functional Groups | C=C/C(C)=CNC(C)=O, CC(=O)O, CN, CO |
| Compound Name | (2S,4S)-Pinnatanine |
| Kingdom | Organic compounds |
| Exact Mass | 244.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.106 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 244.24 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16N2O5/c1-2-6(5-13)4-12-9(15)8(14)3-7(11)10(16)17/h2,4,7-8,13-14H,1,3,5,11H2,(H,12,15)(H,16,17)/b6-4+ |
| Smiles | C=C/C(=C\NC(=O)C(CC(C(=O)O)N)O)/CO |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Glutamine and derivatives |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Hemerocallis Fulva (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729