(2S)-3-(1H-indol-3-yl)-2-[[2-[(1R,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetyl]amino]propanoic acid
PubChem CID: 6426817
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.3 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCC1CCC2CCCCC21)CC1CCC(C)C1 |
| Deep Smiles | CC/C=C/C[C@@H][C@H]CCC5=O))))CC=O)N[C@H]C=O)O))Ccc[nH]cc5cccc6 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CCC(CC(O)NCCC2CNC3CCCCC23)C1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S)-3-(1H-indol-3-yl)-2-[[2-[(1R,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetyl]amino]propanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C23H28N2O4 |
| Scaffold Graph Node Bond Level | O=C1CCC(CC(=O)NCCc2c[nH]c3ccccc23)C1 |
| Inchi Key | OUPQEYAUNCBPDQ-KERPWAHESA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | n-cucurbinoyltryptophan, n-jasmonoyltryptophan |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, CC(=O)NC, CC(=O)O, CC(C)=O, c[nH]c |
| Compound Name | (2S)-3-(1H-indol-3-yl)-2-[[2-[(1R,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetyl]amino]propanoic acid |
| Exact Mass | 396.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.205 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 396.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H28N2O4/c1-2-3-4-8-18-15(10-11-21(18)26)13-22(27)25-20(23(28)29)12-16-14-24-19-9-6-5-7-17(16)19/h3-7,9,14-15,18,20,24H,2,8,10-13H2,1H3,(H,25,27)(H,28,29)/b4-3+/t15-,18-,20+/m1/s1 |
| Smiles | CC/C=C/C[C@@H]1[C@H](CCC1=O)CC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729