D66
Summary
| Name: | N-[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoyl]-L-leucine |
| Synonyms: | Bestatin-derivative 7c |
| Formula: | C17 H26 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 338.399 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoyl]-L-leucine |
| OpenEye OEToolkits | 1.7.0 | (2S)-2-[[(2S,3R)-3-azanyl-2-hydroxy-4-(4-methoxyphenyl)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)Cc1ccc(OC)cc1)CC(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc(C[C@@H](N)[C@H](O)C(=O)N[C@@H](CC(C)C)C(O)=O)cc1 |
| SMILES | CACTVS | 3.370 | COc1ccc(C[CH](N)[CH](O)C(=O)N[CH](CC(C)C)C(O)=O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](Cc1ccc(cc1)OC)N)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)CC(C(=O)O)NC(=O)C(C(Cc1ccc(cc1)OC)N)O |
| InChI | InChI | 1.03 | InChI=1S/C17H26N2O5/c1-10(2)8-14(17(22)23)19-16(21)15(20)13(18)9-11-4-6-12(24-3)7-5-11/h4-7,10,13-15,20H,8-9,18H2,1-3H3,(H,19,21)(H,22,23)/t13-,14+,15+/m1/s1 |
| InChIKey | InChI | 1.03 | CIXFVWODUHVKQG-ILXRZTDVSA-N |
