CAS 191226-98-9

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Also known as: 191226-98-9, Tert-butyl ((2s,3r)-3-hydroxy-4-(n-isobutyl-4-nitrophenylsulfonamido)-1-phenylbutan-2-yl)carbamate, Tert-butyl n-[(2s,3r)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate, [(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl[(4-nitro-phenyl)sulfonyl)]amino]propyl]-carbamic acid tert-butyl ester, [(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl[(4-nitro-phenyl)sulfonyl)]amino]propyl]-carbamic acid tert-b, Tert-butyl n-[(1s,2r)-1-benzyl-2-hydroxy-3-[(2-methylpropyl)[(4-nitrophenyl)sulfonyl]amino]propyl]carbamate

Molecular Formula

C₂₅H₃₅N₃O₇S

Molecular Weight

521.6 g/mol

InChI Key

CQGKCZKCWMWXQP-XZOQPEGZSA-N

1 2D Structure

CAS 191226-98-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate

2.1.2 InChI

InChI=1S/C25H35N3O7S/c1-18(2)16-27(36(33,34)21-13-11-20(12-14-21)28(31)32)17-23(29)22(15-19-9-7-6-8-10-19)26-24(30)35-25(3,4)5/h6-14,18,22-23,29H,15-17H2,1-5H3,(H,26,30)/t22-,23+/m0/s1

2.1.3 InChI Key

CQGKCZKCWMWXQP-XZOQPEGZSA-N

2.1.4 Canonical SMILES

CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)O)S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]

2.1.5 Isomeric SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C)O)S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 191226-98-9

2. Tert-butyl ((2s,3r)-3-hydroxy-4-(n-isobutyl-4-nitrophenylsulfonamido)-1-phenylbutan-2-yl)carbamate

3. Tert-butyl N-[(2s,3r)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate

4. [(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl[(4-nitro-phenyl)sulfonyl)]amino]propyl]-carbamic Acid Tert-butyl Ester

5. [(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl[(4-nitro-phenyl)sulfonyl)]amino]propyl]-carbamic Acid Tert-b

6. Tert-butyl N-[(1s,2r)-1-benzyl-2-hydroxy-3-[(2-methylpropyl)[(4-nitrophenyl)sulfonyl]amino]propyl]carbamate

7. Tert-butyl (2s,3r)-3-hydroxy-4-(n-isobutyl-4-nitrophenylsulfonamido)-1-phenylbutan-2-ylcarbamate

8. Tert-butyl ((2s,3r)-3-hydroxy-4-(n-isobutyl-4-nitro-phenylsulfonamido)-1-phenylbutan-2-yl)carbamate

9. Schembl1104908

10. Dtxsid80437719

11. Zinc22050767

12. Akos015904187

13. Am84661

14. Ac-27022

15. Tert-butyl ((2s,3r)-3-hydroxy-4-((n-isobutyl-4-nitrophenyl)sulfonamido)-1-phenylbutan-2-yl)carbamate

16. Tert-butyl {(2s,3r)-3-hydroxy-4-[(2-methylpropyl)(4-nitrobenzene-1-sulfonyl)amino]-1-phenylbutan-2-yl}carbamate

17. 226b989

18. A880383

19. J-012358

20. J-524380

21. ((1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl-(4-nitro-benzenesul Fonyl)-amino]-propyl)-carbamic Acid, Tert-butyl Ester

22. (1s,2r)-{1-benzyl-2-hydroxy-3-[isobutyl-(4-nitro-benzenesulfonyl)-amino]-propyl}-carbamic Acid Tert-butyl Ester

23. (1s,2r)-{1-benzyl-2-hydroxy-3-[isobutyl-(4-nitrobenzene Sulfonyl)-amino]propyl}-carbamic Acid Tert-butyl Ester

24. (1s,2r)-tert-butyl N-[1-benzyl-2-hydroxy-3-(n-isobutyl- 4-nitrobenzenesulphonamido)propyl]carbamate

25. [(1s,2r)-3-[[(4-nitrophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]carbamic Acid Tert-butylester

26. N-isobutyl-n-[(2r,3s)-2-hydroxy-3-(tert-butoxycarbonylamino)-4-phenylbutyl]-4-nitrobenzenesulfonamide

27. T-butyl((1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl[(-4-nitrophenyl)sulfonyl]-amino]propyl]carbamate

28. Tert-butyl((2s,3r)-3-hydroxy-4-(n-isobutyl-4-nitrophenylsulfonamido)-1-phenylbutan-2-yl)carbamate

29. Tert-butyl(2s,3r)-3-hydroxy-4-(n-isobutyl-4-nitrophenylsulfonamido)-1-phenylbutan-2-ylcarbamate

30. Tert-butyl[(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl[(4-nitrophenyl)sulfonyl]amino]propyl]carbamate

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₃₅N₃O₇S
Molecular Weight	521.6 g/mol
XLogP3	4.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	12
Exact Mass	521.21957164 g/mol
Monoisotopic Mass	521.21957164 g/mol
Topological Polar Surface Area	150 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	803
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1