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Darunavir Intermediate

CAT: 1596-AR-D05916-06Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-D05916-06Size:250 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
191226-98-9
Synonyms
[ (1S,2R) -1-Benzyl-2-hydroxy-3-[isobutyl[ (4-nitro-phenyl) sulfonyl) ]amino]propyl]-carbamic Acid tert-Butyl Ester
Molecular Formula
C25H35N3O7S
Molecular Weight
521.63
API Name
Darunavir

Chemical Information

tert-Butyl ((1S,2R)-1-benzyl-2-hydroxy-3-(isobutyl((4-nitrophenyl)sulfonyl)amino)propyl)carbamate

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CAS Number191226-98-9
PubChem CID10279676
IUPAC Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
Molecular FormulaC25H35N3O7S
Molecular Weight521.6
XLogP4.3
Topological Polar Surface Area150
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Heavy Atom Count36
Formal Charge0
Complexity803
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-]
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
InChIKey
CQGKCZKCWMWXQP-XZOQPEGZSA-N
Chemical Structure
2D Structure
2D structure of tert-Butyl ((1S,2R)-1-benzyl-2-hydroxy-3-(isobutyl((4-nitrophenyl)sulfonyl)amino)propyl)carbamate
CAS: 191226-98-9
CID: 10279676
Formula: C25H35N3O7S
MW: 521.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight521.6
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass521.21957164
Monoisotopic Mass521.21957164
Topological Polar Surface Area150 Ų
Heavy Atom Count36
Formal Charge0
Complexity803
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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