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NCX899

CAT: 0931-T12198-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T12198-03Size:100 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
690655-41-5
Target
Others, Angiotensin-converting Enzyme (ACE)
Related Pathways
Metabolism, Others
Bioactivity
NCX899 shows inhibitory activity against angiotensin-converting enzyme (ACE) activity.
Smiles
C([C@@H](N[C@@H](CCC1=CC=CC=C1)C(OCC)=O)C)(=O)N2[C@H](C(OCCCON(=O)=O)=O)CCC2
Molecular Formula
C23H33N3O8
Molecular Weight
479.52
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-nitrooxypropyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CAS Number690655-41-5
PubChem CID11677343
IUPAC Name3-nitrooxypropyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
Molecular FormulaC23H33N3O8
Molecular Weight479.5
XLogP3.2
Topological Polar Surface Area140
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count15
Heavy Atom Count34
Formal Charge0
Complexity678
SMILES
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)OCCCO[N+](=O)[O-]
InChI
InChI=1S/C23H33N3O8/c1-3-32-22(28)19(13-12-18-9-5-4-6-10-18)24-17(2)21(27)25-14-7-11-20(25)23(29)33-15-8-16-34-26(30)31/h4-6,9-10,17,19-20,24H,3,7-8,11-16H2,1-2H3/t17-,19-,20-/m0/s1
InChIKey
YGMKQTIZFBBSRD-IHPCNDPISA-N
Chemical Structure
2D Structure
2D structure of 3-nitrooxypropyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CAS: 690655-41-5
CID: 11677343
Formula: C23H33N3O8
MW: 479.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight479.5
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count15
Exact Mass479.22676502
Monoisotopic Mass479.22676502
Topological Polar Surface Area140 Ų
Heavy Atom Count34
Formal Charge0
Complexity678
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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