D50
Summary
| Name: | N-{(2S,3R)-3-amino-4-[4-(benzyloxy)phenyl]-2-hydroxybutanoyl}-L-leucine |
| Synonyms: | Bestatin derivative 7d |
| Formula: | C23 H30 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 414.495 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(2S,3R)-3-amino-4-[4-(benzyloxy)phenyl]-2-hydroxybutanoyl}-L-leucine |
| OpenEye OEToolkits | 1.7.0 | (2S)-2-[[(2S,3R)-3-azanyl-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-4-methyl-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)C(O)C(N)Cc2ccc(OCc1ccccc1)cc2)CC(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccc(OCc2ccccc2)cc1)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH](O)[CH](N)Cc1ccc(OCc2ccccc2)cc1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](Cc1ccc(cc1)OCc2ccccc2)N)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)CC(C(=O)O)NC(=O)C(C(Cc1ccc(cc1)OCc2ccccc2)N)O |
| InChI | InChI | 1.03 | InChI=1S/C23H30N2O5/c1-15(2)12-20(23(28)29)25-22(27)21(26)19(24)13-16-8-10-18(11-9-16)30-14-17-6-4-3-5-7-17/h3-11,15,19-21,26H,12-14,24H2,1-2H3,(H,25,27)(H,28,29)/t19-,20+,21+/m1/s1 |
| InChIKey | InChI | 1.03 | UUNNUENETDBNPB-HKBOAZHASA-N |
