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68888-21-1 | L-Tyrosine, O-[4-hydroxy-3,5-bis(1-methylethyl)phenyl]-3,5-diiodo-
CAS No: 68888-21-1 Catalog No: AG006FYP MDL No:
Product Description
Catalog Number:
AG006FYP
Chemical Name:
L-Tyrosine, O-[4-hydroxy-3,5-bis(1-methylethyl)phenyl]-3,5-diiodo-
CAS Number:
68888-21-1
Molecular Formula:
C21H25I2NO4
Molecular Weight:
609.2364
IUPAC Name:
(2S)-2-amino-3-[4-[4-hydroxy-3,5-di(propan-2-yl)phenoxy]-3,5-diiodophenyl]propanoic acid
InChI:
InChI=1S/C21H25I2NO4/c1-10(2)14-8-13(9-15(11(3)4)19(14)25)28-20-16(22)5-12(6-17(20)23)7-18(24)21(26)27/h5-6,8-11,18,25H,7,24H2,1-4H3,(H,26,27)/t18-/m0/s1
InChI Key:
ZKFDTDPHGIWHRY-SFHVURJKSA-N
SMILES:
OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1cc(C(C)C)c(c(c1)C(C)C)O)N
Properties
Complexity:
489
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
608.987g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
609.243g/mol
Monoisotopic Mass:
608.987g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
92.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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