2-Hexenedioic acid; (E)-form, 1-(2-Hydroxy-2-methylpropyl)amide
AlkaPlorer ID: AK300370
Synonym: Timuramide D, NSC 764084
IUPAC Name: (E)-6-[(2-hydroxy-2-methylpropyl)amino]-6-oxohex-4-enoic acid
Structure
SMILES: CC(C)(O)CN=C(O)/C=C/CCC(=O)O
InChI: InChI=1S/C10H17NO4/c1-10(2,15)7-11-8(12)5-3-4-6-9(13)14/h3,5,15H,4,6-7H2,1-2H3,(H,11,12)(H,13,14)/b5-3+
InChIKey: XYDYMSMAHZGLLS-HWKANZROSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Zanthoxylum armatum | Zanthoxylum | Rutaceae | Sapindales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 215.249
TPSA？: 90.12000000000002
MolLogP？: 1.1348
Number of H-Donors: 3
Number of H-Acceptors: 3
RingCount: 0
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | ADMET | Activity | 70.0 | % | 10.1021/np300696g |
| None | NON-PROTEIN TARGET | Activity | nan | None | 10.1021/np300696g |
| None | NON-PROTEIN TARGET | GI | 42.0 | % | 10.1021/np300696g |