| CAS Number | 649748-09-4 |
| Catalog Number | AG00IBFJ(AGN-PC-0TEP92) |
| Chemical Name | Hexanoic acid,3-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]-5-methyl-, (3S)- |
| IUPAC Name | (3S)-5-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid |
| InChI | InChI=1S/C13H25NO4/c1-9(2)6-10(7-11(15)16)8-14-12(17)18-13(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,17)(H,15,16)/t10-/m0/s1 |
| InChI Key | PYBXMFXUNZVYRB-JTQLQIEISA-N |
| MDL Number | MFCD21247143 |
| Molecular Formula | C13H25NO4 |
| Molecular Weight | 259.3419 |
| SMILES | CC(C)C[C@H](CNC(OC(C)(C)C)=O)CC(O)=O |
| Synonyms | 649748-09-4,
SCHEMBL12896244,
MFCD21247143,
ZINC83862655,
(S)-N-tert-Butoxycarbonyl pregabalin,
AKOS014830764,
(S)-3-[[(tert-Butyloxycarbonyl)amino]methyl]-5-methylhexanoic acid,
(3S)-3-({[(tert-butoxy)carbonyl]amino}methyl)-5-methylhexanoic acid,
Hexanoic acid,3-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]-5-methyl-, (3S)-,
(3s)-3-[(boc-amino)methyl]-5-methyl-hexanoic acid,
|
| Complexity | 281 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 259.178g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 259.346g/mol |
| Monoisotopic Mass | 259.178g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 75.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number