| CAS Number | 77946-33-9 |
| Catalog Number | AG00ICWO(AGN-PC-0WQZRS) |
| Chemical Name | Boc-Val-Ala-OBn |
| IUPAC Name | benzyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate |
| InChI | InChI=1S/C20H30N2O5/c1-13(2)16(22-19(25)27-20(4,5)6)17(23)21-14(3)18(24)26-12-15-10-8-7-9-11-15/h7-11,13-14,16H,12H2,1-6H3,(H,21,23)(H,22,25) |
| InChI Key | FQWBPPZWWQDSGU-UHFFFAOYSA-N |
| MDL Number | MFCD30527638 |
| Molecular Formula | C20H30N2O5 |
| Molecular Weight | 378.4626 |
| SMILES | O=C(OC(C)(C)C)N[C@H](C(=O)N[C@H](C(=O)OCc1ccccc1)C)C(C)C |
| Synonyms | Boc-Val-Ala-OBn,
77946-33-9,
SCHEMBL11911350,
|
| Complexity | 507 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 378.215g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 378.469g/mol |
| Monoisotopic Mass | 378.215g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 93.7A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
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Certificate of Analysis
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