A1B71
Summary
| Name: | (2S)-6-[(tert-butoxycarbonyl)amino]-2-(hydroxymethyl)hexanoic acid |
| Formula: | C12 H23 N O5 |
| Formal charge: | 0 |
| Formula weight: | 261.315 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S)-6-[(tert-butoxycarbonyl)amino]-2-(hydroxymethyl)hexanoic acid |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)(C)OC(=O)NCCCCC(CO)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C12H23NO5/c1-12(2,3)18-11(17)13-7-5-4-6-9(8-14)10(15)16/h9,14H,4-8H2,1-3H3,(H,13,17)(H,15,16)/t9-/m0/s1 |
| InChIKey | InChI | 1.06 | KSKIIYKPZVBNQC-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)NCCCC[C@@H](CO)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)NCCCC[CH](CO)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C)OC(=O)NCCCC[C@@H](CO)C(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C)OC(=O)NCCCCC(CO)C(=O)O |
