3-Benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Basic information
- CAS
223594-13-6- Standard SMILES
CC(C)(C)OC(=O)NC(CSCc1ccccc1)C(=O)O- InChIKey
IFVORPLRHYROAA-UHFFFAOYSA-N- Molecular formula
- C15H21NO4S
- Average molar mass
- 311.4 g/mol
- Monoisotopic mass
- 311.11912932
Names & identifiers
- Preferred name
- 3-Benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
- IUPAC
- 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
- English name
- 3-(Benzylsulfanyl)-2-[(tert-butoxycarbonyl)amino]propanoic acid
- Molecular formula
- C15H21NO4S
- Molecular weight
- 311.4
Names & synonyms
223594-13-63-(benzylsulfanyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acidCHEMBL51968303-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acidNSC-164041NSC164041BH3F7Y9QKYN-[(1,1-Dimethylethoxy)carbonyl]-S(phenylmethyl)-L-cysteineSCHEMBL5853138BDBM50604545SBB057578AKOS005075897
Show more names
LABOTEST-BB LT004410943-(Benzylsulfanyl)-2-[(tert-butoxycarbonyl)amino]propanoic acid
PD19689210P-093L-Cysteine,1-dimethylethoxy)carbonyl]-S-(phenylmethyl)-3-benzylsulfanyl-2-(tert-butoxycarbonylamino)propanoic acidN-[(1,1-Dimethylethoxy)carbonyl]-S-(phenylmethyl)cysteine(R)-3-(benzylthio)-2-(tert-butoxycarbonylamino)propanoic acidCysteine, N-[(1,1-dimethylethoxy)carbonyl]-S-(phenylmethyl)-N-[(1,1-Dimethylethoxy)carbonyl]-S-(phenylmethyl)-DL-cysteine
Database identifiers
- CAS
223594-13-6、5068-28-0- PubChem CID
- 294895
- ChEMBL
CHEMBL5196830- UNII
- BH3F7Y9QKY
- Nikkaji
- J1.094.897E
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 348
Physicochemical properties
- Boiling point
- 481.179 · 481.179±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.202 · 1.202±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.582 · 3.582±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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