p-Coumaroyl-d-alanine
PubChem CID: 15160196
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | p-coumaroyl-d-alanine, AKOS005995204 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 86.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acid amides |
| Deep Smiles | O=CN[C@@H]C=O)O))C)))/C=C/cccccc6))O |
| Heavy Atom Count | 17.0 |
| 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 | 306.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H13NO4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | MGHQKUMJBPRMPS-RXLGXGPVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | p-coumaroyl-d-alanine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, c/C=C/C(=O)NC, cO |
| Compound Name | p-Coumaroyl-d-alanine |
| Exact Mass | 235.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 235.084 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 235.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H13NO4/c1-8(12(16)17)13-11(15)7-4-9-2-5-10(14)6-3-9/h2-8,14H,1H3,(H,13,15)(H,16,17)/b7-4+/t8-/m1/s1 |
| Smiles | C[C@H](C(=O)O)NC(=O)/C=C/C1=CC=C(C=C1)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) |
- 1. Outgoing r'ship
FOUND_INto/from Ephedra Distachya (Plant) Rel Props:Reference:ISBN:9788172362300