| CAS Number | 137862-78-3 |
| Catalog Number | AG009EH1(AGN-PC-0PLS2X) |
| Chemical Name | Isoleucine Valsartan |
| IUPAC Name | (2S,3S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pentanoic acid |
| InChI | InChI=1S/C25H31N5O3/c1-4-6-11-22(31)30(23(25(32)33)17(3)5-2)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)24-26-28-29-27-24/h7-10,12-15,17,23H,4-6,11,16H2,1-3H3,(H,32,33)(H,26,27,28,29)/t17-,23-/m0/s1 |
| InChI Key | PTLZEWHOZCZLAQ-SBUREZEXSA-N |
| MDL Number | MFCD14706473 |
| Molecular Formula | C25H31N5O3 |
| Molecular Weight | 449.5453 |
| SMILES | O=C(CCCC)N([C@@H]([C@H](CC)C)C(O)=O)CC(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 |
| Synonyms | 137862-78-3,
Isoleucine Valsartan,
SCHEMBL2476,
N-((2'-(1h-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-n-pentanoyl-l-isoleucine,
|
| Complexity | 625 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 449.243g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 449.555g/mol |
| Monoisotopic Mass | 449.243g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 112A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number