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114783-67-4 | Glycine, L-γ-glutamyl-S-(2-bromo-3,6-dihydroxymercaptophenyl)-L-cysteinyl-, (2→2')-thioether with L-γ-glutamyl-L-cysteinylglycine (9CI)
CAS No: 114783-67-4 Catalog No: AG000F7O MDL No:
Product Description
Catalog Number:
AG000F7O
Chemical Name:
Glycine, L-γ-glutamyl-S-(2-bromo-3,6-dihydroxymercaptophenyl)-L-cysteinyl-, (2→2')-thioether with L-γ-glutamyl-L-cysteinylglycine (9CI)
CAS Number:
114783-67-4
IUPAC Name:
(2S)-2-amino-5-[[(2R)-3-[6-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyloxy-2-bromo-3-hydroxyphenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
InChI:
InChI=1S/C26H35BrN6O14S2/c27-21-15(34)3-4-16(47-49-10-14(24(42)31-8-20(39)40)33-18(36)6-2-12(29)26(45)46)22(21)48-9-13(23(41)30-7-19(37)38)32-17(35)5-1-11(28)25(43)44/h3-4,11-14,34H,1-2,5-10,28-29H2,(H,30,41)(H,31,42)(H,32,35)(H,33,36)(H,37,38)(H,39,40)(H,43,44)(H,45,46)/t11-,12-,13-,14-/m0/s1
InChI Key:
OXTONYVFPDQBAZ-XUXIUFHCSA-N
Properties
Complexity:
1200
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
798.084g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
18
Hydrogen Bond Donor Count:
11
Isotope Atom Count:
0
Molecular Weight:
799.618g/mol
Monoisotopic Mass:
798.084g/mol
Rotatable Bond Count:
23
Topological Polar Surface Area:
398A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-6.8
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