Z9A
Summary
| Name: | methyl N~2~-[4-(4-bromophenyl)butanoyl]-D-asparaginyl-L-alaninate |
| Formula: | C18 H24 Br N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 442.304 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl N~2~-[4-(4-bromophenyl)butanoyl]-D-asparaginyl-L-alaninate |
| OpenEye OEToolkits | 2.0.7 | methyl (2~{S})-2-[[(2~{R})-4-azanyl-2-[4-(4-bromophenyl)butanoylamino]-4-oxidanylidene-butanoyl]amino]propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc1ccc(CCCC(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)OC)cc1 |
| InChI | InChI | 1.03 | InChI=1S/C18H24BrN3O5/c1-11(18(26)27-2)21-17(25)14(10-15(20)23)22-16(24)5-3-4-12-6-8-13(19)9-7-12/h6-9,11,14H,3-5,10H2,1-2H3,(H2,20,23)(H,21,25)(H,22,24)/t11-,14+/m0/s1 |
| InChIKey | InChI | 1.03 | UMJYMQGCXBKOHD-SMDDNHRTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)CCCc1ccc(Br)cc1 |
| SMILES | CACTVS | 3.385 | COC(=O)[CH](C)NC(=O)[CH](CC(N)=O)NC(=O)CCCc1ccc(Br)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(=O)OC)NC(=O)[C@@H](CC(=O)N)NC(=O)CCCc1ccc(cc1)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)OC)NC(=O)C(CC(=O)N)NC(=O)CCCc1ccc(cc1)Br |
