| CAS Number | 936095-50-0 |
| Catalog Number | AG003A2Z(AGN-PC-0WAI0K) |
| Chemical Name | (αS)-α-Amino-3-[(2-carboxy-5-phenyl-3-thienyl)methyl]-3,4-dihydro-5-methyl-2,4-dioxo-1(2H)-pyrimidinepropanoic acid |
| IUPAC Name | 3-[[3-(2-amino-2-carboxyethyl)-5-methyl-2,6-dioxo-1,3-diazinan-1-yl]methyl]-5-phenylthiophene-2-carboxylic acid |
| InChI | InChI=1S/C20H21N3O6S/c1-11-8-22(10-14(21)18(25)26)20(29)23(17(11)24)9-13-7-15(30-16(13)19(27)28)12-5-3-2-4-6-12/h2-7,11,14H,8-10,21H2,1H3,(H,25,26)(H,27,28) |
| InChI Key | OAAMYRWMIRGBQF-UHFFFAOYSA-N |
| MDL Number | MFCD11519953 |
| Molecular Formula | C20H19N3O6S |
| Molecular Weight | 429.4464 |
| SMILES | N[C@H](C(=O)O)CN1C(N(C(C(=C1)C)=O)CC1=C(SC(=C1)C1=CC=CC=C1)C(=O)O)=O |
| Synonyms | 936095-50-0,
acet,
OAAMYRWMIRGBQF-UHFFFAOYSA-N,
|
| Complexity | 698 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 431.115g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 431.463g/mol |
| Monoisotopic Mass | 431.115g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 170A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -1.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number