| CAS Number | 53599-14-7 |
| Catalog Number | AG00DKL3(AGN-PC-0OBX37) |
| Chemical Name | H-Beta,beta-Dimethyl-D-Cys(pMeOBzl)-OH |
| IUPAC Name | (2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid |
| InChI | InChI=1S/C13H19NO3S/c1-13(2,11(14)12(15)16)18-8-9-4-6-10(17-3)7-5-9/h4-7,11H,8,14H2,1-3H3,(H,15,16)/t11-/m0/s1 |
| InChI Key | UPOPBNWZZMNQAD-NSHDSACASA-N |
| MDL Number | MFCD03788058 |
| Molecular Formula | C13H19NO3S |
| Molecular Weight | 269.3599 |
| SMILES | COc1ccc(cc1)CSC([C@H](C(=O)O)N)(C)C |
| Synonyms | H-BETA,BETA-DIMETHYL-D-CYS(PMEOBZL)-OH,
53599-14-7,
C13H19NO3S,
(S)-2-Amino-3-((4-methoxybenzyl)thio)-3-methylbutanoic acid,
SCHEMBL6430514,
UPOPBNWZZMNQAD-NSHDSACASA-N,
ZINC2510586,
MFCD03788058,
S-(4-methoxybenzyl)-D-penicillamine,
V6479,
K-9709,
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| Complexity | 275 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 269.109g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 269.359g/mol |
| Monoisotopic Mass | 269.109g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 97.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number