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62129-53-7 | BOC-3,5-DIIODO-L-TYROSINE
CAS No: 62129-53-7 Catalog No: AG00EA11 MDL No:MFCD00058515
Product Description
Catalog Number:
AG00EA11
Chemical Name:
BOC-3,5-DIIODO-L-TYROSINE
CAS Number:
62129-53-7
Molecular Formula:
C14H17I2NO5
Molecular Weight:
533.0974
MDL Number:
MFCD00058515
IUPAC Name:
(2S)-3-(4-hydroxy-3,5-diiodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
InChI:
InChI=1S/C14H17I2NO5/c1-14(2,3)22-13(21)17-10(12(19)20)6-7-4-8(15)11(18)9(16)5-7/h4-5,10,18H,6H2,1-3H3,(H,17,21)(H,19,20)/t10-/m0/s1
InChI Key:
CTUIJSMDTYBOLW-JTQLQIEISA-N
SMILES:
OC(=O)[C@H](Cc1cc(I)c(c(c1)I)O)NC(=O)OC(C)(C)C
Properties
Complexity:
401
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
532.92g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
533.101g/mol
Monoisotopic Mass:
532.92g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
95.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
Literature
| Title | Journal |
|---|---|
| Non-peptidic small-molecule inhibitors of the single-chain hepatitis C virus NS3 protease/NS4A cofactor complex discovered by structure-based NMR screening. | Journal of medicinal chemistry 20040506 |
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