A1BUP
Summary
| Name: | 2-({N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl 4-amino-3-ethoxybenzoate |
| Formula: | C20 H31 N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 425.476 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-ethoxybenzoate |
| OpenEye OEToolkits | 3.1.0.0 | 2-[3-[[(2~{R})-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoylamino]ethyl 4-azanyl-3-ethoxy-benzoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CCOc1cc(ccc1N)C(=O)OCCNC(=O)CCNC(=O)C(O)C(C)(C)CO |
| InChI | InChI | 1.06 | InChI=1S/C20H31N3O7/c1-4-29-15-11-13(5-6-14(15)21)19(28)30-10-9-22-16(25)7-8-23-18(27)17(26)20(2,3)12-24/h5-6,11,17,24,26H,4,7-10,12,21H2,1-3H3,(H,22,25)(H,23,27)/t17-/m0/s1 |
| InChIKey | InChI | 1.06 | OCQYDVBBQAPQRP-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOc1cc(ccc1N)C(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO |
| SMILES | CACTVS | 3.385 | CCOc1cc(ccc1N)C(=O)OCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCOc1cc(ccc1N)C(=O)OCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCOc1cc(ccc1N)C(=O)OCCNC(=O)CCNC(=O)C(C(C)(C)CO)O |
