Isowillardiine
PubChem CID: 167983
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| Compound Synonyms | Isowillardiine, 21381-33-9, 3-(uracil-3-yl)-L-alanine, beta-(2,4-Dihydroxypyrimidin-3-yl)alanine, beta-uracil-3-ylalanine, AC1Q5QMW, AC1L50YW, 3-(2,6-dioxo-3,6-dihydropyrimidin-1(2h)-yl)-l-alanine, CHEBI:6072, DTXSID00175646, C08289, Q27107023, alpha-Amino-3,6-dihydro-2,6-dioxo-1(2H)pyrimidinepropanoic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(C)C1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | N[C@H]C=O)O))Cnc=O)cc[nH]c6=O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CCNC(O)N1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 312.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-amino-3-(2,4-dioxo-1H-pyrimidin-3-yl)propanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -4.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H9N3O4 |
| Scaffold Graph Node Bond Level | O=c1cc[nH]c(=O)[nH]1 |
| Inchi Key | AZSWUZQIIMMKOZ-BYPYZUCNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | isowillardiine |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CN, c=O, c[nH]c, cn(c)C |
| Compound Name | Isowillardiine |
| Exact Mass | 199.059 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 199.059 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 199.16 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-5(11)1-2-9-7(10)14/h1-2,4H,3,8H2,(H,9,14)(H,12,13)/t4-/m0/s1 |
| Smiles | C1=CNC(=O)N(C1=O)C[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 Lens Culinaris (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11354607 - 2. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11354607