1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-nitrophenyl) (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

2.1.2 InChI

InChI=1S/C22H33N3O8/c1-21(2,3)32-19(27)23-14-8-7-9-17(24-20(28)33-22(4,5)6)18(26)31-16-12-10-15(11-13-16)25(29)30/h10-13,17H,7-9,14H2,1-6H3,(H,23,27)(H,24,28)/t17-/m0/s1

2.1.3 InChI Key

LYUXBTAUKJETMS-KRWDZBQOSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)NCCCCC(C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)OC(C)(C)C

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)OC(C)(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2592-19-0

2. N2,n6-di-boc-l-lysine 4-nitrophenyl Ester

3. L-lysine, N2,n6-bis[(1,1-dimethylethoxy)carbonyl]-, 4-nitrophenyl Ester

4. C22h33n3o8

5. Mfcd00076961

6. Boc-l-lys(boc)-onp

7. Schembl2109929

8. N-alpha,n-epsilon-di-boc-l-lysine 4-nitrophenyl Ester

9. Akos015924120

10. Akos016002150

11. Cs-w009635

12. As-17637

13. N2,n6-di-boc-l-lysine4-nitrophenylester

14. F10811

15. M06186

16. A818084

17. Q-101591

18. (s)-4-nitrophenyl 2,6-bis(tert-butoxycarbonylamino)hexanoate

19. N-alpha-n-epsilon-di-t-butyloxycarbonyl-l-lysine P-nitrophenyl Ester

20. 2-pyridyl Methanesulfonate;n2,n6-di-boc-l-lysine 4-nitrophenyl Ester

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₃₃N₃O₈
Molecular Weight	467.5 g/mol
XLogP3	4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	13
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	149
Heavy Atom Count	33
Formal Charge	0
Complexity	671
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 2592-19-0

CAS 2592-19-0

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