(S)-4-bromo-2-tert-butoxycarbonylamino-butyric acid ethyl ester
Basic information
- CAS
174076-62-1- Standard SMILES
CCOC(=O)[C@H](CCBr)NC(=O)OC(C)(C)C- InChIKey
YXTOPOZRFOXANL-QMMMGPOBSA-N- Molecular formula
- C11H20BrNO4
- Average molar mass
- 310.18 g/mol
- Monoisotopic mass
- 309.05757
Names & identifiers
- Preferred name
- (S)-4-bromo-2-tert-butoxycarbonylamino-butyric acid ethyl ester
- IUPAC
- ethyl (2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
- English name
- (S)-2-(Boc-amino)-4-bromobutyric acid ethyl ester
- Molecular formula
- C11H20BrNO4
- Molecular weight
- 310.18
Names & synonyms
174076-62-1SCHEMBL2063018YXTOPOZRFOXANL-QMMMGPOBSA-NDTXSID001162691(S)-4-bromo-2-tert-butoxycarbonylamino-butyric acid ethyl esterMFCD18207338(S)-2-(Boc-amino)-4-bromobutyric acid ethyl esterethyl (2S)-4-bromo-2-(tert-butoxycarbonylamino)butanoateethyl (S)-4-bromo-2-((tert-butoxycarbonyl)amino)butanoateEthyl (2S)-4-bromo-2-[(tert-butoxycarbonyl)amino]butanoateEthyl (2S)-4-bromo-2-[[(1,1-dimethylethoxy)carbonyl]amino]butanoateethyl (2S)-4-bromo-2-{[(tert-butoxy)carbonyl]amino}butanoate
Show more names
Butanoic acid, 4-bromo-2-[[(1,1-dimethylethoxy)carbonyl]amino]-, ethyl ester, (2S)-
Database identifiers
- CAS
174076-62-1- PubChem CID
- 57700005
- DTXSID
DTXSID001162691
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 64.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 263
Physicochemical properties
- Boiling point
- 372.8 · 372.8±37.0 °C(Predicted)
- Density
- 1.295 · 1.295±0.06 g/cm3(Predicted)
- pka
- 10.93 · 10.93±0.46(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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