p-Coumaroyl-d-threonine
PubChem CID: 129825864
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| Compound Synonyms | p-coumaroyl-d-threonine |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | O=CN[C@@H]C=O)O))[C@@H]O)C))))/C=C/cccccc6))O |
| Heavy Atom Count | 19.0 |
| 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 | 347.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3S)-3-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H15NO5 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | SISUPOZBRIEIDM-OJOOJGPYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | p-coumaroyl-d-threonine |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CO, c/C=C/C(=O)NC, cO |
| Compound Name | p-Coumaroyl-d-threonine |
| Exact Mass | 265.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 265.095 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 265.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H15NO5/c1-8(15)12(13(18)19)14-11(17)7-4-9-2-5-10(16)6-3-9/h2-8,12,15-16H,1H3,(H,14,17)(H,18,19)/b7-4+/t8-,12+/m0/s1 |
| Smiles | C[C@@H]([C@H](C(=O)O)NC(=O)/C=C/C1=CC=C(C=C1)O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
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