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Captopril-cysteine Disulfide

CAT: 0572-TRC-C175763-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C175763-100MGSize:100 mg
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CAS Number
75479-46-8
Synonyms
Captopril-cysteine Disulfide
Hazard Statement
No Data Available
Smiles
C[C@H](CSSC[C@H](N)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
Molecular Formula
C12 H20 N2 O5 S2
Molecular Weight
336.428
InChI
InChI=1S/C12H20N2O5S2/c1-7(5-20-21-6-8(13)11(16)17)10(15)14-4-2-3-9(14)12(18)19/h7-9H,2-6,13H2,1H3,(H,16,17)(H,18,19)/t7-,8+,9+/m1/s1
Additionnal Information
IUPAC name: (2S)-1-[(2S)-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
Shipping Conditions
Room Temperature

Chemical Information

1-((2S)-3-(((2R)-2-Amino-2-carboxyethyl)dithio)-2-methyl-1-oxopropyl)-L-proline

Captopril-cysteine disulfide is a S-conjugate.

CAS Number75479-46-8
PubChem CID44146831
IUPAC Name(2S)-1-[(2S)-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
Molecular FormulaC12H20N2O5S2
Molecular Weight336.4
XLogP-2.9
Topological Polar Surface Area172
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count21
Formal Charge0
Complexity407
SMILES
C[C@H](CSSC[C@@H](C(=O)O)N)C(=O)N1CCC[C@H]1C(=O)O
InChI
InChI=1S/C12H20N2O5S2/c1-7(5-20-21-6-8(13)11(16)17)10(15)14-4-2-3-9(14)12(18)19/h7-9H,2-6,13H2,1H3,(H,16,17)(H,18,19)/t7-,8+,9+/m1/s1
InChIKey
NEEBNBLVYKFVTK-VGMNWLOBSA-N
Chemical Structure
2D Structure
2D structure of 1-((2S)-3-(((2R)-2-Amino-2-carboxyethyl)dithio)-2-methyl-1-oxopropyl)-L-proline
CAS: 75479-46-8
CID: 44146831
Formula: C12H20N2O5S2
MW: 336.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight336.4
XLogP3-2.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass336.08136409
Monoisotopic Mass336.08136409
Topological Polar Surface Area172 Ų
Heavy Atom Count21
Formal Charge0
Complexity407
Isotope Atom Count0
Defined Atom Stereocenter Count3
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
ADA47946-01Captopril-cysteine disulfide
MBS387881-01Captopril disulfide
AR-C01290-01Captopril EP Impurity A (Captopril Disulfide)
A13521-50Captopril disulfide 50mg
A13521-25Captopril disulfide 25mg
A13521-5Captopril disulfide 5mg
CS-T-103857Captopril Disulfide-D6
HY-123068RCaptopril disulfide (Standard)
A13521-10Captopril disulfide 10mg
A13521-100Captopril disulfide 100mg

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