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WRR139

CAT: 0926-NKD92436-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-NKD92436-02Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2138924-36-2
Smiles
CC1=CC=C (C=C1) S (=O) (=O) C=CC (=O) NC (CCC2=CC=CC=C2) C (=O) NCCC (C) C
Molecular Formula
C25H32N2O4S
Molecular Weight
456.6 g/mol
Controlled
No

Chemical Information

Tosylacrylamido)butanamide
CAS Number2138924-36-2
PubChem CID135300204
IUPAC Name(2S)-N-(3-methylbutyl)-2-[[(E)-3-(4-methylphenyl)sulfonylprop-2-enoyl]amino]-4-phenylbutanamide
Molecular FormulaC25H32N2O4S
Molecular Weight456.6
XLogP4.3
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count11
Heavy Atom Count32
Formal Charge0
Complexity713
SMILES
CC1=CC=C(C=C1)S(=O)(=O)/C=C/C(=O)N[C@@H](CCC2=CC=CC=C2)C(=O)NCCC(C)C
InChI
InChI=1S/C25H32N2O4S/c1-19(2)15-17-26-25(29)23(14-11-21-7-5-4-6-8-21)27-24(28)16-18-32(30,31)22-12-9-20(3)10-13-22/h4-10,12-13,16,18-19,23H,11,14-15,17H2,1-3H3,(H,26,29)(H,27,28)/b18-16+/t23-/m0/s1
InChIKey
BLEQGDOEDLJWCG-NGIFANIDSA-N
Chemical Structure
2D Structure
2D structure of Tosylacrylamido)butanamide
CAS: 2138924-36-2
CID: 135300204
Formula: C25H32N2O4S
MW: 456.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.6
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count11
Exact Mass456.20827868
Monoisotopic Mass456.20827868
Topological Polar Surface Area101 Ų
Heavy Atom Count32
Formal Charge0
Complexity713
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T80771-01WRR139

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