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114865-64-4 | Glycine, L-γ-glutamyl-S-(3-bromo-2,5-dihydroxyphenyl)-L-cysteinyl- (9CI)
CAS No: 114865-64-4 Catalog No: AG000FD5 MDL No:
Product Description
Catalog Number:
AG000FD5
Chemical Name:
Glycine, L-γ-glutamyl-S-(3-bromo-2,5-dihydroxyphenyl)-L-cysteinyl- (9CI)
CAS Number:
114865-64-4
Molecular Formula:
C16H20BrN3O8S
Molecular Weight:
494.3143
IUPAC Name:
(2S)-2-amino-5-[[(2R)-3-(3-bromo-2,5-dihydroxyphenyl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
InChI:
InChI=1S/C16H20BrN3O8S/c17-8-3-7(21)4-11(14(8)25)29-6-10(15(26)19-5-13(23)24)20-12(22)2-1-9(18)16(27)28/h3-4,9-10,21,25H,1-2,5-6,18H2,(H,19,26)(H,20,22)(H,23,24)(H,27,28)/t9-,10-/m0/s1
InChI Key:
QSJZDQPQNVINPC-UWVGGRQHSA-N
SMILES:
O=C(N[C@H](C(=O)NCC(=O)O)CSc1cc(O)cc(c1O)Br)CC[C@@H](C(=O)O)N
Properties
Complexity:
611
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
493.015g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
494.313g/mol
Monoisotopic Mass:
493.015g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
225A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.6
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