| CAS Number | 792948-19-7 |
| Catalog Number | AG01DFOK |
| Chemical Name | (2S)-Methyl 2-(((benzyloxy)carbonyl)(prop-2-yn-1-yl)amino)-4-(methylsulfinyl)butanoate |
| IUPAC Name | methyl (2S)-4-methylsulfinyl-2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]butanoate |
| InChI | InChI=1S/C17H21NO5S/c1-4-11-18(15(16(19)22-2)10-12-24(3)21)17(20)23-13-14-8-6-5-7-9-14/h1,5-9,15H,10-13H2,2-3H3/t15-,24?/m0/s1 |
| InChI Key | WWDPVYKBXQOQAG-FZADBTJQSA-N |
| MDL Number | MFCD30471810 |
| Molecular Formula | C17H21NO5S |
| Molecular Weight | 351.4173 |
| SMILES | COC(=O)[C@H](CCS(C)=O)N(CC#C)C(=O)OCc1ccccc1 |
| Synonyms | (2S)-Methyl 2-(((benzyloxy)carbonyl)(prop-2-yn-1-yl)amino)-4-(methylsulfinyl)butanoate,
792948-19-7,
SCHEMBL20488914,
MFCD30471810,
AKOS030628015,
CS-0039608,
Methyl (2S)-2-(((benzyloxy)carbonyl)(prop-2-yn-1-yl)amino)-4-(methylsulfinyl)butanoate,
CID11314136,
Methyl (2S)-4-methylsulfinyl-2-(phenylmethoxycarbonyl-prop-2-ynyl-amino)butanoate,
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| Complexity | 493 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 351.114g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 351.417g/mol |
| Monoisotopic Mass | 351.114g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 92.1A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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