p-Coumaroyl-d-serine
PubChem CID: 80749860
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| Compound Synonyms | p-coumaroyl-d-serine, AKOS019317574 |
|---|---|
| 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 | OC[C@H]C=O)O))NC=O)/C=C/cccccc6))O |
| Heavy Atom Count | 18.0 |
| 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 | 320.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-3-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H13NO5 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | RIQRNDMKMCKBBF-QLCVYAKKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | p-coumaroyl-d-serine |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CO, c/C=C/C(=O)NC, cO |
| Compound Name | p-Coumaroyl-d-serine |
| Exact Mass | 251.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 251.079 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 251.23 |
| 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/C12H13NO5/c14-7-10(12(17)18)13-11(16)6-3-8-1-4-9(15)5-2-8/h1-6,10,14-15H,7H2,(H,13,16)(H,17,18)/b6-3+/t10-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)N[C@H](CO)C(=O)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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