| CAS Number | 327981-00-0 |
| Catalog Number | AG00C7W6(AGN-PC-0R86V8) |
| Chemical Name | Z-Asn(Xan)-OH |
| IUPAC Name | (2S)-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-/m0/s1 |
| InChI Key | UCGUJYWDGWXJFG-IBGZPJMESA-N |
| MDL Number | MFCD01862301 |
| 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 | 327981-00-0,
Z-Asn(Xan)-OH,
Z-Ngamma-xanthyl-L-asparagine,
(S)-4-((9H-Xanthen-9-yl)amino)-2-(((benzyloxy)carbonyl)amino)-4-oxobutanoic acid,
n-alfa-z-n-gamma-xan-l-asparagine,
ZINC2386604,
MFCD01862301,
ACM327981000,
AS-48972,
X5742,
N-alpha-Benzyloxycarbonyl-N-beta-xantyl-L-asparagine,
Z-ASN -OH,
UCGUJYWDGWXJFG-IBGZPJMESA-N,
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