Ethyl 3-[(3-bromo-2-hydroxypropyl)sulfanyl]-2-[(tert-butoxycarbonyl)amino]propanoate
Basic information
- CAS
1396996-67-0- Standard SMILES
CCOC(=O)C(CSCC(O)CBr)NC(=O)OC(C)(C)C- InChIKey
GNQDJWAKAYIOFN-UHFFFAOYSA-N- Molecular formula
- C13H24BrNO5S
- Average molar mass
- 386.3 g/mol
Names & identifiers
- Preferred name
- Ethyl 3-[(3-bromo-2-hydroxypropyl)sulfanyl]-2-[(tert-butoxycarbonyl)amino]propanoate
- IUPAC
- ethyl 3-(3-bromo-2-hydroxypropyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
- English name
- Ethyl 3-[(3-bromo-2-hydroxypropyl)sulfanyl]-2-[(tert-butoxycarbonyl)amino]propanoate
- Molecular formula
- C13H24BrNO5S
- Molecular weight
- 386.3
Names & synonyms
1396996-67-0ethyl 3-[(3-bromo-2-hydroxypropyl)sulfanyl]-2-[(tert-butoxycarbonyl)amino]propanoateethyl 3-(3-bromo-2-hydroxypropyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoateethyl 3-[(3-bromo-2-hydroxypropyl)sulfanyl]-2-{[(tert-butoxy)carbonyl]amino}propanoateAKOS00508107312P-128Ethyl S-(3-bromo-2-hydroxypropyl)-N-(tert-butoxycarbonyl)cysteinateethyl3-[(3-bromo-2-hydroxypropyl)sulfanyl]-2-{[(tert-butoxy)carbonyl]amino}propanoateCysteine, S-(3-bromo-2-hydroxypropyl)-N-[(1,1-dimethylethoxy)carbonyl]-, ethyl ester
Database identifiers
- CAS
1396996-67-0
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 11
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 335
Physicochemical properties
- Boiling point
- 501.115 · 501.115±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.358 · 1.358±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.799 · 10.799±0.46(predicted)
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Compound notes
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