| CAS Number | 1060769-54-1 |
| Catalog Number | AG008X2R(AGN-PC-0WBOIO) |
| Chemical Name | (S)-Fmoc-2-amino-5-[(N'-Pbf-N''-Boc-amino)-guanidino]-pentanoic acid |
| IUPAC Name | (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoic acid |
| InChI | InChI=1S/C39H49N5O9S/c1-22-23(2)33(24(3)29-20-39(7,8)52-32(22)29)54(49,50)44-35(42-43-37(48)53-38(4,5)6)40-19-13-18-31(34(45)46)41-36(47)51-21-30-27-16-11-9-14-25(27)26-15-10-12-17-28(26)30/h9-12,14-17,30-31H,13,18-21H2,1-8H3,(H,41,47)(H,43,48)(H,45,46)(H2,40,42,44)/t31-/m0/s1 |
| InChI Key | NEAUAPOUIRNJTN-HKBQPEDESA-N |
| MDL Number | MFCD18782823 |
| Molecular Formula | C39H49N5O9S |
| Molecular Weight | 763.8995 |
| SMILES | CC1=C2C(=C(C(=C1C)S(=O)(=O)NC(=NCCCC(C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)NNC(=O)OC(C)(C)C)C)CC(O2)(C)C |
| Synonyms | (S)-Fmoc-2-amino-5-[(N'-Pbf-N''-Boc-amino)-guanidino]-pentanoic acid,
1060769-54-1,
C39H49N5O9S,
4442AH,
MFCD18782823,
ZINC97950245,
|
| Complexity | 1450 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 763.325g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 54 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 763.907g/mol |
| Monoisotopic Mass | 763.325g/mol |
| Rotatable Bond Count | 16 |
| Topological Polar Surface Area | 202A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 6.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number