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660823-92-7 | L-Tyrosine, O-(4-cyanophenyl)-N-(3-isoquinolinylcarbonyl)-
CAS No: 660823-92-7 Catalog No: AG006K6E MDL No:
Product Description
Catalog Number:
AG006K6E
Chemical Name:
L-Tyrosine, O-(4-cyanophenyl)-N-(3-isoquinolinylcarbonyl)-
CAS Number:
660823-92-7
Molecular Formula:
C26H19N3O4
Molecular Weight:
437.4468
IUPAC Name:
(2S)-3-[4-(4-cyanophenoxy)phenyl]-2-(isoquinoline-3-carbonylamino)propanoic acid
InChI:
InChI=1S/C26H19N3O4/c27-15-18-7-11-22(12-8-18)33-21-9-5-17(6-10-21)13-24(26(31)32)29-25(30)23-14-19-3-1-2-4-20(19)16-28-23/h1-12,14,16,24H,13H2,(H,29,30)(H,31,32)/t24-/m0/s1
InChI Key:
YIGKVCFLNOZYEU-DEOSSOPVSA-N
SMILES:
N#Cc1ccc(cc1)Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c1ncc2c(c1)cccc2
Properties
Complexity:
718
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
437.138g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
437.455g/mol
Monoisotopic Mass:
437.138g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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