| CAS Number | 96386-94-6 |
| Catalog Number | AG01DL57(AGN-PC-0W607X) |
| Chemical Name | (S)-Methyl 3-(((benzyloxy)carbonyl)amino)-5-methylhexanoate |
| IUPAC Name | methyl (3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoate |
| InChI | InChI=1S/C16H23NO4/c1-12(2)9-14(10-15(18)20-3)17-16(19)21-11-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,17,19)/t14-/m0/s1 |
| InChI Key | BBFRZHWCVFSFQZ-AWEZNQCLSA-N |
| MDL Number | MFCD19382361 |
| Molecular Formula | C16H23NO4 |
| Molecular Weight | 293.3581 |
| SMILES | COC(=O)C[C@@H](NC(=O)OCc1ccccc1)CC(C)C |
| Synonyms | (S)-METHYL 3-(CBZ-AMINO)-5-METHYLHEXANOATE,
96386-94-6,
(S)-methyl 3-(benzyloxycarbonylamino)-5-methylhexanoate,
SCHEMBL10985008,
MFCD19382361,
ZINC66054879,
AKOS027338808,
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| Complexity | 324 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 293.163g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 293.363g/mol |
| Monoisotopic Mass | 293.163g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 64.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
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Certificate of Analysis
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