L-tyrosine betaine
PubChem CID: 12877783
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| Compound Synonyms | L-tyrosine betaine, (2S)-3-(4-hydroxyphenyl)-2-(trimethylazaniumyl)propanoate, L-N,N,N-trimethyltyrosine, N,N,N-trimethyl-L-tyrosine, CHEBI:126352, Q27218024 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Phenylethylamines |
| Deep Smiles | [O-]C=O)[C@@H][N+]C)C)C))Ccccccc6))O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 234.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-3-(4-hydroxyphenyl)-2-(trimethylazaniumyl)propanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H17NO3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | KDVBLCRQNNLSIV-NSHDSACASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | maokhine(l-tyrosine betaine) |
| Esol Class | Soluble |
| Functional Groups | CC(=O)[O-], C[N+](C)(C)C, cO |
| Compound Name | L-tyrosine betaine |
| Exact Mass | 223.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 223.121 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 223.27 |
| Gi Absorption | True |
| 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/C12H17NO3/c1-13(2,3)11(12(15)16)8-9-4-6-10(14)7-5-9/h4-7,11H,8H2,1-3H3,(H-,14,15,16)/t11-/m0/s1 |
| Smiles | C[N+](C)(C)[C@@H](CC1=CC=C(C=C1)O)C(=O)[O-] |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ephedra Equisetina (Plant) Rel Props:Reference:ISBN:9788172362300 - 2. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Reference:ISBN:9788172362300