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Deacetyl Racecadotril

CAT: 0572-TRC-D198995-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D198995-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
81110-69-2
Synonyms
N-[2-(Mercaptomethyl)-1-oxo-3-phenylpropyl]glycine phenylmethyl ester; Benzyl [[(2RS)-2-Benzyl-3-sulfanylpropanoyl]amino]acetate
Hazard Statement
Harmful if swallowed; UN number: UN3077; Packing Group: III
Smiles
SCC(Cc1ccccc1)C(=O)NCC(=O)OCc2ccccc2
Molecular Formula
C19 H21 N O3 S
Molecular Weight
343.44
InChI
InChI=1S/C19H21NO3S/c21-18(23-13-16-9-5-2-6-10-16)12-20-19(22)17(14-24)11-15-7-3-1-4-8-15/h1-10,17,24H,11-14H2,(H,20,22)
Additionnal Information
IUPAC name: benzyl 2-[(2-benzyl-3-sulfanylpropanoyl)amino]acetate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Deacetyl racecadotril
CAS Number81110-69-2
PubChem CID15003871
IUPAC Namebenzyl 2-[(2-benzyl-3-sulfanylpropanoyl)amino]acetate
Molecular FormulaC19H21NO3S
Molecular Weight343.4
XLogP3.2
Topological Polar Surface Area56.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count24
Formal Charge0
Complexity390
SMILES
C1=CC=C(C=C1)CC(CS)C(=O)NCC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C19H21NO3S/c21-18(23-13-16-9-5-2-6-10-16)12-20-19(22)17(14-24)11-15-7-3-1-4-8-15/h1-10,17,24H,11-14H2,(H,20,22)
InChIKey
LFABBWTUJCBFQG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Deacetyl racecadotril
CAS: 81110-69-2
CID: 15003871
Formula: C19H21NO3S
MW: 343.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight343.4
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass343.12421471
Monoisotopic Mass343.12421471
Topological Polar Surface Area56.4 Ų
Heavy Atom Count24
Formal Charge0
Complexity390
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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sc-499750Deacetyl racecadotril
sc-499757Deacetyl racecadotril disulfide
445860Deacetyl Racecadotril-d5
445859Deacetyl Racecadotril Disulfide-d10
B1649-5.1Racecadotril

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