| CAS Number | 198474-91-8 |
| Catalog Number | AG00I3NJ(AGN-PC-0WOH70) |
| Chemical Name | Boc-3,4-difluoro-l-phe-oh dcha |
| IUPAC Name | N-cyclohexylcyclohexanamine;(2S)-3-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid |
| InChI | InChI=1S/C14H17F2NO4.C12H23N/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-4-5-9(15)10(16)6-8;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19);11-13H,1-10H2/t11-;/m0./s1 |
| InChI Key | CDXJPBYGJBVRSP-MERQFXBCSA-N |
| MDL Number | MFCD01075089 |
| Molecular Formula | C26H40F2N2O4 |
| Molecular Weight | 482.6036 |
| SMILES | C1CCC(CC1)NC1CCCCC1.O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccc(c(c1)F)F |
| Synonyms | Boc-3,4-difluoro-L-phe-OH DCHA,
198474-91-8,
KM5603,
MFCD01075089,
AKOS026671247,
(S)-BOC-2-AMINO-3-(3,4-DIFLUOROPHENYL)PROPIONIC ACID DICYCLOHEXYLAMINE SALT,
CDXJPBYGJBVRSP-MERQFXBCSA-N,
|
| Complexity | 500 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 482.296g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 482.613g/mol |
| Monoisotopic Mass | 482.296g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 87.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number