p-Coumaroyl-d-valine
PubChem CID: 65545544
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| Compound Synonyms | p-coumaroyl-d-valine |
|---|---|
| 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 |
| Deep Smiles | O=CN[C@@H]C=O)O))CC)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 | 343.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H17NO4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | ZDCZKMDJFIPYLQ-OQHXTRMZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | p-coumaroyl-d-valine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, c/C=C/C(=O)NC, cO |
| Compound Name | p-Coumaroyl-d-valine |
| Exact Mass | 263.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 263.116 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 263.29 |
| 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/C14H17NO4/c1-9(2)13(14(18)19)15-12(17)8-5-10-3-6-11(16)7-4-10/h3-9,13,16H,1-2H3,(H,15,17)(H,18,19)/b8-5+/t13-/m1/s1 |
| Smiles | CC(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), Small peptides |
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