| CAS Number | 1189586-14-8 |
| Catalog Number | AG008UZG(AGN-PC-0WBO9H) |
| Chemical Name | Dde-l-lys(boc)-oh |
| IUPAC Name | (2S)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid |
| 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/h14,24H,7-12H2,1-6H3,(H,22,28)(H,26,27)/t14-/m0/s1 |
| InChI Key | MRUZKDZPORXJLE-AWEZNQCLSA-N |
| MDL Number | MFCD05663747 |
| Molecular Formula | C21H34N2O6 |
| Molecular Weight | 410.5045 |
| SMILES | C(C)(C)(C)OC(=O)NCCCC[C@@H](C(=O)O)NC(C)=C1C(CC(CC1=O)(C)C)=O |
| Synonyms | DDE-L-LYS(BOC)-OH,
1189586-14-8,
C21H34N2O6,
(S)-6-((tert-Butoxycarbonyl)amino)-2-((1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl)amino)hexanoic acid,
6587AH,
MFCD05663747,
ZINC95495915,
AKOS027426994,
K-1345,
N-alpha-(4,4-Dimethyl-2,6-dioxocyclohex-1-ylidene)ethyl-N-epsilon-t-butyloxycarbonyl-L-lysine,
|
| Complexity | 701 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 410.242g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 410.511g/mol |
| Monoisotopic Mass | 410.242g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 125A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number