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Ecadotril

CAT: 0013-GTR19194599-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19194599-01Size:25 mg
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Description
Ecadotril is a neutral endopeptidase (NEP) inhibitor used in cardiovascular research. It exerts an antihypertensive effect by preventing the degradation of natriuretic peptides, making it a tool for studying blood pressure regulation in both in vitro enzymatic assays and in vivo animal models.
CAS Number
112573-73-6
Smiles
[C@H] (CC1=CC=CC=C1) (C (NCC (OCC2=CC=CC=C2) =O) =O) CSC (C) =O
Molecular Formula
C21H23NO4S
Molecular Weight
385.48
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ecadotril
CAS Number112573-73-6
PubChem CID60561
IUPAC Namebenzyl 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
Molecular FormulaC21H23NO4S
Molecular Weight385.5
XLogP3.3
Topological Polar Surface Area97.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Heavy Atom Count27
Formal Charge0
Complexity485
SMILES
CC(=O)SC[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)/t19-/m1/s1
InChIKey
ODUOJXZPIYUATO-LJQANCHMSA-N
Chemical Structure
2D Structure
2D structure of Ecadotril
CAS: 112573-73-6
CID: 60561
Formula: C21H23NO4S
MW: 385.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight385.5
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Exact Mass385.13477939
Monoisotopic Mass385.13477939
Topological Polar Surface Area97.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity485
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5781201Ecadotril

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