| CAS Number | 172611-77-7 |
| Catalog Number | AG00AB98(AGN-PC-0QA44E) |
| Chemical Name | Fmoc-Asp-ODmab |
| IUPAC Name | (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[4-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]phenyl]methoxy]-4-oxobutanoic acid |
| InChI | InChI=1S/C39H42N2O8/c1-23(2)17-31(36-33(42)19-39(3,4)20-34(36)43)40-25-15-13-24(14-16-25)21-48-37(46)32(18-35(44)45)41-38(47)49-22-30-28-11-7-5-9-26(28)27-10-6-8-12-29(27)30/h5-16,23,30,32,42H,17-22H2,1-4H3,(H,41,47)(H,44,45)/t32-/m0/s1 |
| InChI Key | HMGGDHLJBRXJCV-YTTGMZPUSA-N |
| MDL Number | MFCD00797876 |
| Molecular Formula | C39H42N2O8 |
| Molecular Weight | 666.7594 |
| SMILES | CC(C)CC(Nc1ccc(COC(=O)[C@H](CC(O)=O)NC(=O)OCC2c3ccccc3-c3ccccc23)cc1)=C1C(=O)CC(C)(C)CC1=O |
| Synonyms | Fmoc-asp-odmab,
172611-77-7,
(S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-((4-((1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl)amino)benzyl)oxy)-4-oxobutanoic acid,
MFCD00797876,
ZINC150663860,
N-(9H-Fluorene-9-ylmethoxycarbonyl)-L-aspartic acid 1-[4-[1-[2,6-dioxo-4,4-dimethylcyclohexylidene]-3-methylbutylamino]benzyl] ester,
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| Complexity | 1260 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 666.294g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 49 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 666.771g/mol |
| Monoisotopic Mass | 666.294g/mol |
| Rotatable Bond Count | 14 |
| Topological Polar Surface Area | 152A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 6.2 |
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Certificate of Analysis
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