(S)-2-((tert-Butoxycarbonyl)amino)-4-(ethylthio)butanoic acid
Basic information
- CAS
16947-91-4- Standard SMILES
CCSCC[C@H](NC(=O)OC(C)(C)C)C(=O)O- InChIKey
JZBKYJZIWJSOPA-QMMMGPOBSA-N- Molecular formula
- C11H21NO4S
- Average molar mass
- 263.36 g/mol
- Monoisotopic mass
- 263.11912932
Names & identifiers
- Preferred name
- (S)-2-((tert-Butoxycarbonyl)amino)-4-(ethylthio)butanoic acid
- IUPAC
- (2S)-4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
- English name
- Boc-2-amino-4-(ethyl(thio))butyric acid
- Molecular formula
- C11H21NO4S
- Molecular weight
- 263.35
Names & synonyms
16947-91-4(S)-2-((tert-Butoxycarbonyl)amino)-4-(ethylthio)butanoic acidC11H21NO4SN-(tert-Butoxycarbonyl)-S-ethyl-L-homocysteine(2S)-4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid8682AA(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(ethylsulfanyl)butanoic acidDTXSID10673981(S)-2-((tert-Butoxycarbonyl)amino)-4-(ethylthio)butanoicacidBOC-ETH-OHBOC-L-ETHIONINEN-α-(t-Butoxycarbonyl)-L-ethionine
Show more names
N-ALPHA-T-BUTOXYCARBONYL-L-ETHIONINEBoc-2-amino-4-(ethyl(thio))butyric acidL-Homocysteine, N-[(1,1-dimethylethoxy)carbonyl]-S-ethyl-
Database identifiers
- CAS
16947-91-4- PubChem CID
- 46737352
- DTXSID
DTXSID10673981- EC Number
- 190-605-7
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 263
Physicochemical properties
- Boiling point
- 426.5 · 426.5±40.0 °C(Predicted)
- Density
- 1.137 · 1.137±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 3.86 · 3.86±0.10(Predicted)
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_class
- IRRITANT
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Related reactions
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Compound notes
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