2'-Epi-distichonic acid a
PubChem CID: 134774
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| Compound Synonyms | 2'-Distichonic acid A, 2'-epi-Distichonic acid A, 84495-20-5, N-(3-Carboxy-2,3-dihydroxypropyl)-4-((carboxymethyl)amino)threonine, Threonine, N-(3-carboxy-2,3-dihydroxypropyl)-4-((carboxymethyl)amino)-, (2S,3R)-2-[(3-carboxy-2,3-dihydroxypropyl)amino]-4-(carboxymethylamino)-3-hydroxybutanoic acid, N-(3-Carboxy-2,3-dihydroxypropyl)-4-[(carboxymethyl)amino]threonine, DTXSID301004765 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Aminoacids |
| Deep Smiles | OC=O)CNC[C@H][C@@H]C=O)O))NCCCC=O)O))O))O)))))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3R)-2-[(3-carboxy-2,3-dihydroxypropyl)amino]-4-(carboxymethylamino)-3-hydroxybutanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -8.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18N2O9 |
| Inchi Key | MTSCMKDFRXDNNA-RCAXORGESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | distichonic acid a |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CNC, CO |
| Compound Name | 2'-Epi-distichonic acid a |
| Exact Mass | 310.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 310.26 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H18N2O9/c13-4(1-11-3-6(15)16)7(9(18)19)12-2-5(14)8(17)10(20)21/h4-5,7-8,11-14,17H,1-3H2,(H,15,16)(H,18,19)(H,20,21)/t4-,5?,7+,8?/m1/s1 |
| Smiles | C([C@H]([C@@H](C(=O)O)NCC(C(C(=O)O)O)O)O)NCC(=O)O |
| 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 Hordeum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729