| CAS Number | 161710-10-7 |
| Catalog Number | AG00AB8Y(AGN-PC-0Q842M) |
| Chemical Name | GAMMA-SECRETASE INHIBITOR XII |
| IUPAC Name | benzyl N-[(2S,3S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate |
| InChI | InChI=1S/C20H30N2O4/c1-5-15(4)18(19(24)21-17(12-23)11-14(2)3)22-20(25)26-13-16-9-7-6-8-10-16/h6-10,12,14-15,17-18H,5,11,13H2,1-4H3,(H,21,24)(H,22,25)/t15-,17-,18-/m0/s1 |
| InChI Key | WJQLUFQGNVGLKR-SZMVWBNQSA-N |
| MDL Number | MFCD04974201 |
| Molecular Formula | C20H30N2O4 |
| Molecular Weight | 362.4632 |
| SMILES | C(OCC1=CC=CC=C1)(=O)N[C@H](C(N[C@H](C=O)CC(C)C)=O)[C@@H](C)CC |
| Synonyms | Z-Ile-Leu-aldehyde,
161710-10-7,
CHEMBL422142,
4168AH,
BDBM50291185,
MFCD04974201,
ZINC27618719,
AKOS022181617,
CS-3642,
AJ-83340,
HY-12465,
Z-IL-CHO;GSI-XII;|A-Secretase inhibitor XII,
benzyl (2S,3S)-3-methyl-1-((S)-4-methyl-1-oxopentan-2-ylamino)-1-oxopentan-2-ylcarbamate,
[(1S,2S)-1-((S)-1-Formyl-3-methyl-butylcarbamoyl)-2-methyl-butyl]-carbamic acid benzyl ester,
gamma-Secretase Inhibitor XII,
C20H30N2O4,
B4908,
|
| Complexity | 447 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 362.221g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 362.47g/mol |
| Monoisotopic Mass | 362.221g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 84.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number