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N-Nitroso Quinapril

CAT: 0572-TRC-N965520-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N965520-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2922985-13-3
Synonyms
(S)-2-((S)-2-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)(nitroso)amino)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic Acid; (S)-2-(N-((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)-N-nitroso-L-alanyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic Acid
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
O=C([C@@H](N([C@@H](CCC1=CC=CC=C1)C(OCC)=O)N=O)C)N2CC3=C(C=CC=C3)C[C@H]2C(O)=O
Molecular Formula
C25H29N3O6
Molecular Weight
467.51
InChI
InChI=1S/C25H29N3O6/c1-3-34-25(32)21(14-13-18-9-5-4-6-10-18)28(26-33)17(2)23(29)27-16-20-12-8-7-11-19(20)15-22(27)24(30)31/h4-12,17,21-22H,3,13-16H2,1-2H3,(H,30,31)/t17-,21-,22-/m0/s1
Additionnal Information
IUPAC name: (S)-2-(N-((S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)-N-nitroso-L-alanyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

N-nitroso-quinapril
CAS Number2922985-13-3
PubChem CID163183731
IUPAC Name(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-nitrosoamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Molecular FormulaC25H29N3O6
Molecular Weight467.5
XLogP3.9
Topological Polar Surface Area117
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count34
Formal Charge0
Complexity725
SMILES
CCOC(=O)[C@H](CCC1=CC=CC=C1)N([C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O)N=O
InChI
InChI=1S/C25H29N3O6/c1-3-34-25(32)21(14-13-18-9-5-4-6-10-18)28(26-33)17(2)23(29)27-16-20-12-8-7-11-19(20)15-22(27)24(30)31/h4-12,17,21-22H,3,13-16H2,1-2H3,(H,30,31)/t17-,21-,22-/m0/s1
InChIKey
KZFWTUMCFKQRJK-HSQYWUDLSA-N
Chemical Structure
2D Structure
2D structure of N-nitroso-quinapril
CAS: 2922985-13-3
CID: 163183731
Formula: C25H29N3O6
MW: 467.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight467.5
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass467.20563565
Monoisotopic Mass467.20563565
Topological Polar Surface Area117 Ų
Heavy Atom Count34
Formal Charge0
Complexity725
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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