| CAS Number | 31202-58-1 |
| Catalog Number | AG00BIZB(AGN-PC-0R6H19) |
| Chemical Name | (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-{[(tert-butoxy)carbonyl]sulfanyl}propanoic acid |
| IUPAC Name | 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]propanoic acid |
| InChI | InChI=1S/C13H23NO6S/c1-12(2,3)19-10(17)14-8(9(15)16)7-21-11(18)20-13(4,5)6/h8H,7H2,1-6H3,(H,14,17)(H,15,16) |
| InChI Key | QMLRRONGQFDKAL-UHFFFAOYSA-N |
| MDL Number | MFCD30181233 |
| Molecular Formula | C13H23NO6S |
| Molecular Weight | 321.3898 |
| SMILES | CC(OC(N[C@H](C(O)=O)CSC(OC(C)(C)C)=O)=O)(C)C |
| Synonyms | 31202-58-1,
SCHEMBL2082970,
QMLRRONGQFDKAL-UHFFFAOYSA-N,
2-tert-butoxycarbonylamino-3-tert-butoxycarbonylsulfanyl-propionic acid,
(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-{[(tert-butoxy)carbonyl]sulfanyl}propanoic acid,
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| Complexity | 396 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 321.125g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 321.388g/mol |
| Monoisotopic Mass | 321.125g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 127A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
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Certificate of Analysis
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