| CAS Number | 1039102-11-8 |
| Catalog Number | AG00HA7Y(AGN-PC-0WR4D5) |
| Chemical Name | H-Beta,beta-dimethyl-l-cys(pmebzl)-oh |
| IUPAC Name | (2R)-2-amino-3-methyl-3-[(4-methylphenyl)methylsulfanyl]butanoic acid |
| InChI | InChI=1S/C13H19NO2S/c1-9-4-6-10(7-5-9)8-17-13(2,3)11(14)12(15)16/h4-7,11H,8,14H2,1-3H3,(H,15,16)/t11-/m1/s1 |
| InChI Key | RXGXZBVIVDNKTB-LLVKDONJSA-N |
| MDL Number | MFCD03788056 |
| Molecular Formula | C13H19NO2S |
| Molecular Weight | 253.3605 |
| SMILES | N[C@@H](C(SCc1ccc(cc1)C)(C)C)C(=O)O |
| Synonyms | H-BETA,BETA-DIMETHYL-L-CYS(PMEBZL)-OH,
1039102-11-8,
(R)-2-Amino-3-methyl-3-((4-methylbenzyl)thio)butanoic acid,
SCHEMBL1310176,
ZINC5745728,
KM5613,
MFCD03788056,
RXGXZBVIVDNKTB-LLVKDONJSA-N,
|
| Complexity | 260 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 253.114g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 253.36g/mol |
| Monoisotopic Mass | 253.114g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 88.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number