| CAS Number | 899442-96-7 |
| Catalog Number | AG00IFWE(AGN-PC-0WP1U4) |
| Chemical Name | Methyl (2S)-5-[(1E)-(Cbz-amino),(Cbz-imino)methyl]amino-2-Boc-aminopentanoate |
| IUPAC Name | methyl (2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate |
| InChI | InChI=1S/C28H36N4O8/c1-28(2,3)40-27(36)30-22(23(33)37-4)16-11-17-29-24(31-25(34)38-18-20-12-7-5-8-13-20)32-26(35)39-19-21-14-9-6-10-15-21/h5-10,12-15,22H,11,16-19H2,1-4H3,(H,30,36)(H2,29,31,32,34,35)/t22-/m0/s1 |
| InChI Key | VWTXAWRAYLJLRB-QFIPXVFZSA-N |
| MDL Number | MFCD27578955 |
| Molecular Formula | C28H36N4O8 |
| Molecular Weight | 556.6074 |
| SMILES | COC(=O)[C@@H](NC(=O)OC(C)(C)C)CCCNC(=NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 |
| Synonyms | 899442-96-7,
Methyl (2S)-5-[(1E)-(Cbz-amino),(Cbz-imino)methyl]amino-2-Boc-aminopentanoate,
(S)-Methyl 5-(2,3-bis((benzyloxy)carbonyl)guanidino)-2-((tert-butoxycarbonyl)amino)pentanoate,
ZINC102236923,
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| Complexity | 808 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 556.253g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 40 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 556.616g/mol |
| Monoisotopic Mass | 556.253g/mol |
| Rotatable Bond Count | 17 |
| Topological Polar Surface Area | 154A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.3 |
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Certificate of Analysis
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