U16
Summary
| Name: | METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-ISOPROPYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE |
| Synonyms: | 2-{2-[3-AMINO-2-HYDROXY-3-(4-ISOPROPYL-PHENYL)-PROPIONYLAMINO]-PROPIONYLAMINO}-4-METHYL-PENTANOIC ACID METHYL ESTER |
| Formula: | C22 H35 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 421.53 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | methyl N-{(2S,3R)-3-amino-2-hydroxy-3-[4-(1-methylethyl)phenyl]propanoyl}-L-alanyl-D-leucinate |
| OpenEye OEToolkits | 1.5.0 | methyl (2R)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-3-(4-propan-2-ylphenyl)propanoyl]amino]propanoyl]amino]-4-methyl-pentanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OC)C(NC(=O)C(NC(=O)C(O)C(N)c1ccc(cc1)C(C)C)C)CC(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)c1ccc(cc1)C(C)C |
| SMILES | CACTVS | 3.341 | COC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[CH](O)[CH](N)c1ccc(cc1)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)C[C@H](C(=O)OC)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](c1ccc(cc1)C(C)C)N)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CC(C(=O)OC)NC(=O)C(C)NC(=O)C(C(c1ccc(cc1)C(C)C)N)O |
| InChI | InChI | 1.03 | InChI=1S/C22H35N3O5/c1-12(2)11-17(22(29)30-6)25-20(27)14(5)24-21(28)19(26)18(23)16-9-7-15(8-10-16)13(3)4/h7-10,12-14,17-19,26H,11,23H2,1-6H3,(H,24,28)(H,25,27)/t14-,17+,18+,19-/m0/s1 |
| InChIKey | InChI | 1.03 | WIWZNHHLFMPGGO-PIKADFDJSA-N |
