| CAS Number | 1313054-82-8 |
| Catalog Number | AG00HSFE(AGN-PC-0WBO9T) |
| Chemical Name | Z-D-Asn(Xan)-OH |
| IUPAC Name | (2R)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(9H-xanthen-9-ylamino)butanoic acid |
| InChI | InChI=1S/C25H22N2O6/c28-22(14-19(24(29)30)26-25(31)32-15-16-8-2-1-3-9-16)27-23-17-10-4-6-12-20(17)33-21-13-7-5-11-18(21)23/h1-13,19,23H,14-15H2,(H,26,31)(H,27,28)(H,29,30)/t19-/m1/s1 |
| InChI Key | UCGUJYWDGWXJFG-LJQANCHMSA-N |
| MDL Number | MFCD06796910 |
| Molecular Formula | C25H22N2O6 |
| Molecular Weight | 446.4520 |
| SMILES | OC(=O)[C@@H](CC(=O)NC1C2=CC=CC=C2OC2=CC=CC=C12)NC(=O)OCC1=CC=CC=C1 |
| Synonyms | Z-D-Asn(Xan)-OH,
1313054-82-8,
Na-Z-Nss-xanthyl-D-asparagine,
Nalpha-Z-Nbeta-xanthyl-D-asparagine,
MFCD06796910,
ZINC71770849,
AKOS027251068,
AS-48974,
X5743,
A-8716,
J-005975,
N-alpha-Benzyloxycarbonyl-N-beta-xantyl-D-asparagine,
n-alpha-z-n-beta-xanthyl-d-asparagine;n-alpha-benzyloxycarbonyl-n-beta-xanthyl-d-asparagine,
C25H22N2O6,
|
| Complexity | 672 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 446.148g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 446.459g/mol |
| Monoisotopic Mass | 446.148g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 114A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number