CID 51340472
Basic information
- CAS
1189586-14-8- Standard SMILES
CC(N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)=C1C(=O)CC(C)(C)CC1=O- InChIKey
USNHAJQIPUMYKT-AWEZNQCLSA-N- Molecular formula
- C21H34N2O6
- Average molar mass
- 410.5 g/mol
Names & identifiers
- Preferred name
- CID 51340472
- IUPAC
- (2S)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
- English name
- DDE-L-Lys(Boc)-OH
- Molecular formula
- C21H34N2O6
- Molecular weight
- 410.51
Names & synonyms
DDE-LYS(BOC)-OHDDE-L-Lys(Boc)-OHN-ALPHA-1-(4,4-DIMETHYL-2,6-DIOXOCYCLOHEX-1-YLIDENE)ETHYL-N-EPSILON-BOC-L-LYSINEN6-(tert-Butoxycarbonyl)-N2-(1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl)-L-lysineNα-1-(4,4-dimethyl-2,6-dioxocyclohex-1-ylidene)ethyl-Nε-Boc-L-lysine, CAS 1189586-14-8N-α-[1-(4,4-Dimethyl-2,6-dioxocyclohex-1-ylidene)ethyl]-N-ε-(t-butoxycarbonyl)-L-lysineN-α-(4-4-DIMETHYL-2,6-DIOXOCYCLOHEX-1-YLIDENE)ETHYL-N-EPSILON-T-BUTYLOXYCARBONYL-L-LYSINEN-ALPHA-(4,4-DIMETHYL-2,6-DIOXOCYCLOHEX-1-YLIDENE)ETHYL-N-EPSILON-T-BUTYLOXYCARBONYL-L-LYSINEL-Lysine, N2-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-N6-[(1,1-dimethylethoxy)carbonyl]-N-ALPHA-(4-4-DIMETHYL-2,6-DIOXOCYCLOHEX-1-YLIDENE)ETHYL-N-EPSILON-TERT-BUTYLOXYCARBONYL-L-LYSINE
Database identifiers
- CAS
1189586-14-8
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 666
Physicochemical properties
- Boiling point
- 591.8 · 591.8±50.0 °C(Predicted)
- Density
- 1.137 · 1.137±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 12.92 · 12.92±0.46(Predicted)
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C21H34N2O6/c1-13(17-15(24)11-21(5,6)12-16(17)25)23-14(18(26)27)9-7-8-10-22-19(28)29-20(2,3)4/h14,23H,7-12H2,1-6H3,(H,22,28)(H,26,27)/t14-/m0/s1
- InChIKey
- USNHAJQIPUMYKT-AWEZNQCLSA-N
- SMILES
- C(O)(=O)[C@H](CCCCNC(OC(C)(C)C)=O)N/C(=C1/C(=O)CC(C)(C)CC/1=O)/C
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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