| CAS Number | 22601-53-2 |
| Catalog Number | AG00BEX1(AGN-PC-0QZ7PD) |
| Chemical Name | (2S)-2-{[(tert-butoxy)carbonyl]amino}-6-({[(4-nitrophenyl)methoxy]carbonyl}amino)hexanoic acid |
| IUPAC Name | (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid |
| InChI | InChI=1S/C19H27N3O8/c1-19(2,3)30-18(26)21-15(16(23)24)6-4-5-11-20-17(25)29-12-13-7-9-14(10-8-13)22(27)28/h7-10,15H,4-6,11-12H2,1-3H3,(H,20,25)(H,21,26)(H,23,24)/t15-/m0/s1 |
| InChI Key | MLWRVKIJFVUCNO-HNNXBMFYSA-N |
| MDL Number | MFCD03093494 |
| Molecular Formula | C19H27N3O8 |
| Molecular Weight | 425.4330 |
| SMILES | CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCC1=CC=C(C=C1)[N+]([O-])=O)C(O)=O |
| Synonyms | 22601-53-2,
Boc-Lys(4-nitro-Z)-OH,
(S)-2-((tert-Butoxycarbonyl)amino)-6-((((4-nitrobenzyl)oxy)carbonyl)amino)hexanoic acid,
SCHEMBL10077062,
DTXSID90569318,
C19H27N3O8,
1372AB,
MFCD03093494,
ZINC15722340,
AKOS016011453,
AJ-67851,
AS-46869,
AX8246266,
(S)-2-((tert-Butoxycarbonyl)amino)-6-((((4-nitrobenzyl)-oxy)carbonyl)amino)hexanoic acid,
N~2~-(tert-Butoxycarbonyl)-N~6~-{[(4-nitrophenyl)methoxy]carbonyl}-L-lysine,
(2S)-2-{[(tert-butoxy)carbonyl]amino}-6-({[(4-nitrophenyl)methoxy]carbonyl}amino)hexanoic acid,
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| Complexity | 592 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 425.18g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 425.438g/mol |
| Monoisotopic Mass | 425.18g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 160A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
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Certificate of Analysis
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