U11
Summary
| Name: | METHYL N-{(2S,3R)-3-AMINO-2-HYDROXY-3-[4-(TRIFLUOROMETHYL)PHENYL]PROPANOYL}ALANYLGLYCINATE |
| Synonyms: | {2-[3-AMINO-2-HYDROXY-3-(4-TRIFLUOROMETHYL-PHENYL)-PROPIONYLAMINO]-PROPIONYLAMINO}-ACETIC ACID METHYL ESTER |
| Formula: | C16 H20 F3 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 391.342 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | methyl N-{(2S,3R)-3-amino-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoyl}-L-alanylglycinate |
| OpenEye OEToolkits | 1.5.0 | methyl 2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]propanoyl]amino]ethanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | FC(F)(F)c1ccc(cc1)C(N)C(O)C(=O)NC(C(=O)NCC(=O)OC)C |
| SMILES_CANONICAL | CACTVS | 3.341 | COC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)c1ccc(cc1)C(F)(F)F |
| SMILES | CACTVS | 3.341 | COC(=O)CNC(=O)[CH](C)NC(=O)[CH](O)[CH](N)c1ccc(cc1)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H](C(=O)NCC(=O)OC)NC(=O)[C@H]([C@@H](c1ccc(cc1)C(F)(F)F)N)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(=O)NCC(=O)OC)NC(=O)C(C(c1ccc(cc1)C(F)(F)F)N)O |
| InChI | InChI | 1.03 | InChI=1S/C16H20F3N3O5/c1-8(14(25)21-7-11(23)27-2)22-15(26)13(24)12(20)9-3-5-10(6-4-9)16(17,18)19/h3-6,8,12-13,24H,7,20H2,1-2H3,(H,21,25)(H,22,26)/t8-,12+,13-/m0/s1 |
| InChIKey | InChI | 1.03 | KTNRONBAQGRLNO-CKLFPEKLSA-N |
