| CAS Number | 80963-12-8 |
| Catalog Number | AG00ID5F(AGN-PC-0UID9G) |
| Chemical Name | 4-benzyl 1-methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}butanedioate |
| IUPAC Name | 4-O-benzyl 1-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate |
| InChI | InChI=1S/C17H23NO6/c1-17(2,3)24-16(21)18-13(15(20)22-4)10-14(19)23-11-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,18,21)/t13-/m0/s1 |
| InChI Key | YESZKWMROMDSSP-ZDUSSCGKSA-N |
| MDL Number | MFCD27578377 |
| Molecular Formula | C17H23NO6 |
| Molecular Weight | 337.3676 |
| SMILES | COC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(=O)OCc1ccccc1 |
| Synonyms | 80963-12-8,
4-benzyl 1-methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}butanedioate,
Boc-Asp(OBn)-OMe,
SCHEMBL14300984,
YESZKWMROMDSSP-ZDUSSCGKSA-N,
ZINC39644104,
N-(tert-Butoxycarbonyl)-L-aspartic acid 1-methyl 4-benzyl ester,
L-Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 1-methyl4-(phenylmethyl) ester,
CID11393562,
Methyl Benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate,
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| Complexity | 437 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 337.153g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 337.372g/mol |
| Monoisotopic Mass | 337.153g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 90.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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