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Captopril EP Impurity J

CAT: 0804-HY-W013886Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W013886Size:100 mg
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Description
Captopril EP Impurity J is an impurity of Captopril. Captopril (SQ-14534), antihypertensive agent, is a thiol-containing competitive, orally active angiotensin-converting enzyme (ACE) inhibitor (IC50=0.025 μM) [1][2][3].
CAS Number
64838-55-7
Product Name Alternative
S-Acetylcaptopril
UNSPSC
12352005
Hazard Statement
H317-H361-H372
Target
Drug Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/captopril-ep-impurity-j.html
Solubility
10 mM in DMSO
Smiles
O=C([C@H]1N(C([C@H](C)CSC(C)=O)=O)CCC1)O
Molecular Formula
C11H17NO4S
Molecular Weight
259.32
Precautions
P260-P261-P264-P270-P272-P280-P302+P352-P362+P364-P405-P501
References & Citations
[1]Li, Hp, et al. Synthesis and characterization of captopril derivatives. Res Chem Intermed 39, 621–629 (2013) .|[2]Afrin S, et al. Eritadenine from Edible Mushrooms Inhibits Activity of Angiotensin Converting Enzyme in Vitro. J Agric Food Chem. 2016;64 (11) :2263-2268.|[3]Esmaeili S, et al. Captopril/enalapril inhibit promiscuous esterase activity of carbonic anhydrase at micromolar concentrations: An in vitro study. Chem Biol Interact. 2017;265:24-35.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(S)-1-(3-(Acetylthio)-2-methyl-1-oxopropyl)-L-proline
CAS Number64838-55-7
PubChem CID689016
IUPAC Name(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
Molecular FormulaC11H17NO4S
Molecular Weight259.32
XLogP0.5
Topological Polar Surface Area100
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count17
Formal Charge0
Complexity331
SMILES
C[C@H](CSC(=O)C)C(=O)N1CCC[C@H]1C(=O)O
InChI
InChI=1S/C11H17NO4S/c1-7(6-17-8(2)13)10(14)12-5-3-4-9(12)11(15)16/h7,9H,3-6H2,1-2H3,(H,15,16)/t7-,9+/m1/s1
InChIKey
ZNQRGUYIKSRYCI-APPZFPTMSA-N
Chemical Structure
2D Structure
2D structure of (S)-1-(3-(Acetylthio)-2-methyl-1-oxopropyl)-L-proline
CAS: 64838-55-7
CID: 689016
Formula: C11H17NO4S
MW: 259.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight259.32
XLogP30.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass259.08782920
Monoisotopic Mass259.08782920
Topological Polar Surface Area100 Ų
Heavy Atom Count17
Formal Charge0
Complexity331
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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Alternative Products

CatalogName
AR-C01290-01Captopril EP Impurity A (Captopril Disulfide)
RM-C161831-01Captopril Impurity 5
RM-C161843-01Captopril Impurity 43
RM-C161835-01Captopril Impurity 35
RM-C161844-01Captopril Impurity 44
RM-C161840-01Captopril Impurity 40
RM-C161833-01Captopril Impurity 33
RM-C161832-01Captopril Impurity 32
AR-C06009-01Captopril Impurity 1
RM-C161841-01Captopril Impurity 41

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