| CAS Number | 1401089-31-3 |
| Catalog Number | AG01ENMP(AGN-PC-0WNWU2) |
| Chemical Name | N-(2,4-Dimethoxyphenyl)-N-(1-oxo-2-propyn-1-yl)-2-(2-thienyl)glycylglycineethylester |
| IUPAC Name | ethyl 2-[[2-(2,4-dimethoxy-N-prop-2-ynoylanilino)-2-thiophen-2-ylacetyl]amino]acetate |
| InChI | InChI=1S/C21H22N2O6S/c1-5-18(24)23(15-10-9-14(27-3)12-16(15)28-4)20(17-8-7-11-30-17)21(26)22-13-19(25)29-6-2/h1,7-12,20H,6,13H2,2-4H3,(H,22,26) |
| InChI Key | AHOOZADJPNUFOQ-UHFFFAOYSA-N |
| MDL Number | MFCD26793891 |
| Molecular Formula | C21H22N2O6S |
| Molecular Weight | 430.4742 |
| SMILES | O=C(N(C1=CC=C(C=C1OC)OC)C(C(NCC(OCC)=O)=O)C2=CC=CS2)C#C |
| Synonyms | 1401089-31-3,
PACMA 31,
SCHEMBL14788388,
AKOS025142052,
NCGC00387461-01,
PACMA 31, >=98% (HPLC),
EC-000.2549,
N-(2,4-Dimethoxyphenyl)-N-(1-oxo-2-propyn-1-yl)-2-(2-thienyl)glycylglycine ethyl ester,
N-(2,4-Dimethoxyphenyl)-N-(1-oxo-2-propyn-1-yl)-2-(2-thienyl)glycylglycineethylester,
AHOOZADJPNUFOQ-UHFFFAOYSA-N,
|
| Complexity | 663 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 430.12g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 430.475g/mol |
| Monoisotopic Mass | 430.12g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 122A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number