2-[2-azaniumyl-3-(1H-indol-3-yl)propanamido]-3-phenylpropanoate
AlkaPlorer ID: AK015613
Synonym: None
IUPAC Name: (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
Structure
SMILES: N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O
InChI: InChI=1S/C20H21N3O3/c21-16(11-14-12-22-17-9-5-4-8-15(14)17)19(24)23-18(20(25)26)10-13-6-2-1-3-7-13/h1-9,12,16,18,22H,10-11,21H2,(H,23,24)(H,25,26)/t16-,18-/m0/s1
InChIKey: IMMPMHKLUUZKAZ-WMZOPIPTSA-N
Reference
Effects of MeJA on Arabidopsis metabolome under endogenous JA deficiency
PubChem CID: 6999766
CAS: 6686-02-8
LOTUS: LTS0009610
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Arabidopsis thaliana | Arabidopsis | Brassicaceae | Brassicales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 351.40600000000006
TPSA？: 111.7
MolLogP？: 2.690100000000001
Number of H-Donors: 4
Number of H-Acceptors: 3
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Dipeptidyl peptidase IV | Inhibition | 0.0 | % | 10.1016/s0960-894x(98)00259-5 |
| None | ADMET | Log K-1 | -1.74 | None | 10.1021/jm9704311 |
| None | ADMET | Log K1 | -1.94 | None | 10.1021/jm9704311 |
| None | No relevant target | LogD | -0.52 | None | 10.1021/jm9704311 |
| None | No relevant target | pKa | 3.18 | None | 10.1007/s11095-013-1232-z |