| CAS Number | 1060769-47-2 |
| Catalog Number | AG00964V(AGN-PC-0WBOIN) |
| Chemical Name | (S)-Fmoc-2-amino-5-(N'-Pbf-N''-trifluoroethyl-guanidino)-pentanoic acid |
| IUPAC Name | (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanoic acid |
| InChI | InChI=1S/C36H41F3N4O7S/c1-20-21(2)31(22(3)27-17-35(4,5)50-30(20)27)51(47,48)43-33(41-19-36(37,38)39)40-16-10-15-29(32(44)45)42-34(46)49-18-28-25-13-8-6-11-23(25)24-12-7-9-14-26(24)28/h6-9,11-14,28-29H,10,15-19H2,1-5H3,(H,42,46)(H,44,45)(H2,40,41,43)/t29-/m0/s1 |
| InChI Key | JKZRKYJXBIGOTP-LJAQVGFWSA-N |
| MDL Number | MFCD18782822 |
| Molecular Formula | C36H41F3N4O7S |
| Molecular Weight | 730.7935 |
| SMILES | O=C(N[C@H](C(=O)O)CCCNC(=NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(O2)(C)C)NCC(F)(F)F)OCC1c2ccccc2-c2c1cccc2 |
| Synonyms | (S)-Fmoc-2-amino-5-(N'-Pbf-N''-trifluoroethyl-guanidino)-pentanoic acid,
1060769-47-2,
C36H41F3N4O7S,
4440AH,
MFCD18782822,
ZINC97950056,
J-001539,
(2S)-Fmoc-2-amino-5-[(E)-2-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-3-(2,2,2-trifluoroethyl)carbamimidamido]pentanoic acid,
|
| Complexity | 1350 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 730.265g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 51 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 730.8g/mol |
| Monoisotopic Mass | 730.265g/mol |
| Rotatable Bond Count | 14 |
| Topological Polar Surface Area | 164A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 6.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number