Basic information
- CAS
184951-90-4- Standard SMILES
CC(C)(C)OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=S)n1nnc2ccc([N+](=O)[O-])cc21- InChIKey
KNQVOLPOFFPWQL-AWEZNQCLSA-N- Molecular formula
- C20H27N5O6S
- Average molar mass
- 465.5 g/mol
- Monoisotopic mass
- 465.16820477
Names & identifiers
- Preferred name
- Boc-ThionoGlu(OtBu)-1-(6-nitro)benzotriazolide
- IUPAC
- tert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(6-nitrobenzotriazol-1-yl)-5-sulfanylidenepentanoate
- English name
- Boc-ThionoGlu(OtBu)-1-(6-nitro)benzotriazolide
- Molecular formula
- C19H25N5O6S
- Molecular weight
- 451.5
Names & synonyms
Boc-ThionoGlu(OtBu)-1-(6-nitro)benzotriazolide184951-90-4tert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(6-nitrobenzotriazol-1-yl)-5-sulfanylidenepentanoateSCHEMBL15195793DTXSID90719331tert-Butyl (4S)-4-[(tert-butoxycarbonyl)amino]-5-(6-nitro-1H-1,2,3-benzotriazol-1-yl)-5-sulfanylidenepentanoatetert-Butyl (4S)-4-[(tert-butoxycarbonyl)amino]-5-(6-nitro-1H-benzotriazol-1-yl)-5-sulfanylidenepentanoate1H-Benzotriazole-1-butanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-6-nitro-γ-thioxo-, 1,1-dimethylethyl ester, (βS)-
Database identifiers
- CAS
184951-90-4- PubChem CID
- 56972103
- DTXSID
DTXSID90719331
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 173 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 9
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 729
Physicochemical properties
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- pka
- 9.52 · 9.52±0.46(Predicted)
Chemistry & industry
Suppliers3 total
上海超悦化学科技有限公司（原上海斯比德化学）21-65679720 · [email protected]
Capot Chemical Co.,Ltd.+86-（0）57185586718 +86-13336195806 · [email protected]
Capot Chemical Co., Ltd+86 (0) 571 85 58 67 18
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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