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Captopril

CAT: 0926-FC19675-01Size: 10 gDry Ice: NoHazardous: No
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CAT#:0926-FC19675-01Size:10 g
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CAS Number
62571-86-2
Synonyms
([2S]-N-[3-Mercapto-2-methylpropionyl]-L-proline; SQ-14225
MDL Number
MFCD00168073
Smiles
C[C@H] (CS) C (=O) N1CCC[C@H]1C (=O) O
Molecular Formula
C9H15NO3S
Molecular Weight
217.29 g/mol
Controlled
No

Chemical Information

Captopril

Captopril is a L-proline derivative in which L-proline is substituted on nitrogen with a (2S)-2-methyl-3-sulfanylpropanoyl group. It is used as an anti-hypertensive ACE inhibitor drug. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It is a pyrrolidinemonocarboxylic acid, a N-acylpyrrolidine, an alkanethiol and a L-proline derivative.

CAS Number62571-86-2
PubChem CID44093
IUPAC Name(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
Molecular FormulaC9H15NO3S
Molecular Weight217.29
XLogP0.3
Topological Polar Surface Area58.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count14
Formal Charge0
Complexity244
SMILES
C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
InChI
InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
InChIKey
FAKRSMQSSFJEIM-RQJHMYQMSA-N
Chemical Structure
2D Structure
2D structure of Captopril
CAS: 62571-86-2
CID: 44093
Formula: C9H15NO3S
MW: 217.29
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight217.29
XLogP30.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass217.07726451
Monoisotopic Mass217.07726451
Topological Polar Surface Area58.6 Ų
Heavy Atom Count14
Formal Charge0
Complexity244
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

Alternative Products

CatalogName
267866-01Captopril

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