HuagongsheHuagongshe Chemistry Print Report · For research reference only
Boc-allo-Ile-OH
Boc-L-Allo-Ile-OH · Boc-allo-L-Ile-OH · BOC-ALLO-ISOLEUCINE · Boc-(2S,3R)-2-amino-3-methylpentanoic acid · Boc-allo-lle-OH · Boc-allo-Ile-OH · BOC-L-ALLOISOLEUCINE · BOC-ALLO-ILE-OH HYDRATE
Identifiers & Physical Properties
| CAS No. | 35264-07-4 |
|---|---|
| Molecular formula | C11H21NO4 |
| Average molar mass | 231.29 g/mol |
| Monoisotopic mass | 231.14705815 g/mol |
| SMILES | CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O |
| InChIKey | QJCNLJWUIOIMMF-SFYZADRCSA-N |
| PubChem CID | 6992549 |
| ChEMBL | CHEMBL5306033 |
| DTXSID | DTXSID00426322 |
Chemical & Physical Properties
| XLogP | 1.6 |
|---|---|
| Topological polar surface area | 75.6 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 6 |
| Heavy atoms | 16 |
| Formal charge | 0 |
| Complexity | 257 |
| Melting point | 60-64 °C |
| Boiling point | 356.0±25.0 °C(Predicted) |
| Density | 1.061±0.06 g/cm3(Predicted) |
| Storage conditions | Sealed in dry,Room Temperature |
| pKa (acidity coefficient) | 4.03±0.22(Predicted) |
| Appearance | White to off-white Solid |
| optical activity | 12.1° (C=0.01 g/ml, CHCL3) |
| BRN | 2212874 |
| Major applications | peptide synthesis |
| InChI | 1S/C11H21NO4/c1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t7-,8+/m1/s1 |
| InChIKey | QJCNLJWUIOIMMF-SFYZADRCSA-N |
| SMILES | CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(O)=O |
| UNSPSC Code | 12352209 |
| NACRES | NA.22 |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Safety statements (S) | 22-24/25 |
| Water hazard class (WGK) | 3 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
|---|---|
| Water hazard class (WGK) | 3 |
| Safety statements (S) | 22-24/25 |
| Storage class | 11 - Combustible Solids |
Applications & Uses
Uses
Boc-allo-Ile-OH is used to prepare substituted isoindolines as inhibitors of DPP8/9. It is also used to synthesize antifungal, cyclic depsipeptide aureobasidin A.