1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl N-[(2R,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-/m1/s1

2.1.3 InChI Key

CQGKCZKCWMWXQP-DHIUTWEWSA-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. Dtxsid701104628

2. 935841-80-8

3. 1,1-dimethylethyl N-[(1r,2r)-2-hydroxy-3-[(2-methylpropyl)[(4-nitrophenyl)sulfonyl]amino]-1-(phenylmethyl)propyl]carbamate

2.3 Create Date

2015-12-11

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

CAS 935841-80-8

CAS 935841-80-8

CHEMISTRY

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