(2-Sulfanyl-3-phenylpropanoyl)-phe-tyr
AlkaPlorer ID: AK388379
Synonym: None
IUPAC Name: (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
Structure
SMILES: O=C(O)[C@H](CC1=CC=C(O)C=C1)N=C(O)[C@H](CC1=CC=CC=C1)N=C(O)[C@@H](S)CC1=CC=CC=C1
InChI: InChI=1S/C27H28N2O5S/c30-21-13-11-20(12-14-21)16-23(27(33)34)29-25(31)22(15-18-7-3-1-4-8-18)28-26(32)24(35)17-19-9-5-2-6-10-19/h1-14,22-24,30,35H,15-17H2,(H,28,32)(H,29,31)(H,33,34)/t22-,23-,24-/m0/s1
InChIKey: GIVBBFGMRNXKPE-HJOGWXRNSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Coix lacryma-jobi | Coix | Poaceae | Poales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 492.59700000000015
TPSA？: 122.71
MolLogP？: 4.453300000000003
Number of H-Donors: 5
Number of H-Acceptors: 5
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Oryctolagus cuniculus | Neprilysin | IC50 | 2.9 | nM | 10.1021/jm950590p |
| Rattus norvegicus | Angiotensin-converting enzyme | IC50 | 5.6 | nM | 10.1021/jm950590p |