1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide

2.1.2 InChI

InChI=1S/C20H27N3O5S/c1-15(2)13-22(14-20(24)19(21)12-16-6-4-3-5-7-16)29(27,28)18-10-8-17(9-11-18)23(25)26/h3-11,15,19-20,24H,12-14,21H2,1-2H3/t19-,20+/m0/s1

2.1.3 InChI Key

BPRSPRGTVGSTKD-VQTJNVASSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

ZCS43QNB97

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 251105-80-3

2. Zcs43qnb97

3. N-((2r,3s)-3-amino-2-hydroxy-4-phenylbutyl)-n-isobutyl-4-nitrobenzenesulfonamide

4. Benzenesulfonamide, N-((2r,3s)-3-amino-2-hydroxy-4-phenylbutyl)-n-(2-methylpropyl)-4-nitro-

5. N-((2r,3s)-3-amino-2-hydroxy-4-phenylbutyl)-n-(2-methylpropyl)-4-nitrobenzenesulfonamide

6. Unii-zcs43qnb97

7. Schembl469706

8. Zinc22048451

9. Ac-32463

10. J3.620.613f

11. J-519684

12. N-(2-methylpropyl)-n-[(2r,3s)-2-hydroxy-3-amino-4-phenylbutyl]-4-nitrobenzenesulfonamide

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₇N₃O₅S
Molecular Weight	421.5 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Exact Mass	421.16714214 g/mol
Monoisotopic Mass	421.16714214 g/mol
Topological Polar Surface Area	138 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	603
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

CAS 251105-80-3

CAS 251105-80-3

CHEMISTRY

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