A1BUN
Summary
| Name: | 2-({N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl 4-amino-3-methoxybenzoate |
| Formula: | C19 H29 N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 411.449 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2-({N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl 4-amino-3-methoxybenzoate |
| OpenEye OEToolkits | 3.1.0.0 | 2-[3-[[(2~{R})-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoylamino]ethyl 4-azanyl-3-methoxy-benzoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Nc1ccc(cc1OC)C(=O)OCCNC(=O)CCNC(=O)C(O)C(C)(C)CO |
| InChI | InChI | 1.06 | InChI=1S/C19H29N3O7/c1-19(2,11-23)16(25)17(26)22-7-6-15(24)21-8-9-29-18(27)12-4-5-13(20)14(10-12)28-3/h4-5,10,16,23,25H,6-9,11,20H2,1-3H3,(H,21,24)(H,22,26)/t16-/m0/s1 |
| InChIKey | InChI | 1.06 | CNWHTSRGHLDURV-INIZCTEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(ccc1N)C(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO |
| SMILES | CACTVS | 3.385 | COc1cc(ccc1N)C(=O)OCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCOC(=O)c1ccc(c(c1)OC)N)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(CO)C(C(=O)NCCC(=O)NCCOC(=O)c1ccc(c(c1)OC)N)O |
