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Quinapril Methyl Ester Analog

CAT: 1299-RM-Q161810-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-Q161810-01Size:10 mg
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CAS Number
118194-43-7
Synonyms
(S) -2-[ (S) -N-[ (S) -1-Carboxy-3-phenylpropyl]alanyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid, 1-methyl ester
Molecular Formula
C24H28N2O5
Molecular Weight
424.49
Target Alternative Name
Quinapril
Product Name Synonym
(S) -2-[ (S) -N-[ (S) -1-Carboxy-3-phenylpropyl]alanyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid,1-methyl ester

Chemical Information

Quinapril methyl ester
CAS Number118194-43-7
PubChem CID58153560
IUPAC Name(3S)-2-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Molecular FormulaC24H28N2O5
Molecular Weight424.5
XLogP0.9
Topological Polar Surface Area95.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count31
Formal Charge0
Complexity633
SMILES
C[C@@H](C(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)OC
InChI
InChI=1S/C24H28N2O5/c1-16(25-20(24(30)31-2)13-12-17-8-4-3-5-9-17)22(27)26-15-19-11-7-6-10-18(19)14-21(26)23(28)29/h3-11,16,20-21,25H,12-15H2,1-2H3,(H,28,29)/t16-,20-,21-/m0/s1
InChIKey
IMIMRLHORUXOFC-NDXORKPFSA-N
Chemical Structure
2D Structure
2D structure of Quinapril methyl ester
CAS: 118194-43-7
CID: 58153560
Formula: C24H28N2O5
MW: 424.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight424.5
XLogP30.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass424.19982200
Monoisotopic Mass424.19982200
Topological Polar Surface Area95.9 Ų
Heavy Atom Count31
Formal Charge0
Complexity633
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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