N-(Tert-butoxycarbonyl)-L-valyl-L-aspartic acid dibenzyl ester
Basic information
- CAS
70853-19-9- Standard SMILES
CC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1- InChIKey
RRRJTMPSYKCMGZ-UHFFFAOYSA-N- Molecular formula
- C28H36N2O7
- Average molar mass
- 512.6 g/mol
- Monoisotopic mass
- 512.25225149
Names & identifiers
- Preferred name
- N-(Tert-butoxycarbonyl)-L-valyl-L-aspartic acid dibenzyl ester
- IUPAC
- dibenzyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanedioate
- English name
- N-(tert-Butoxycarbonyl)-L-valyl-L-aspartic acid dibenzyl ester
- Molecular formula
- C28H36N2O7
- Molecular weight
- 512.59
Names & synonyms
RefChem:828691N-(TERT-BUTOXYCARBONYL)-L-VALYL-L-ASPARTIC ACID DIBENZYL ESTER667-939-1dibenzyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanedioate70853-19-9NSC336363DTXSID30318807AKOS024432487NSC-336363Dibenzyl N-(tert-butoxycarbonyl)valylaspartatedibenzyl (2S)-2-({(2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoyl}amino)butanedioateL-Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-L-valyl-, 21,24-bis(phenylmethyl) ester
Database identifiers
- CAS
70853-19-9- PubChem CID
- 333646
- DTXSID
DTXSID30318807- EC Number
- 667-939-1
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 15
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 750
Physicochemical properties
- Boiling point
- 671.2 · 671.2±55.0 °C(Predicted)
- Density
- 1.163 · 1.163±0.06 g/cm3(Predicted)
- pka
- 11.22 · 11.22±0.46(Predicted)
- Hazard statements
- 413 · H413
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Chronic 4 (100%)
Safety data
- Hazard statements
- H413
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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