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137856-43-0 | Glycine, N-[N-[N-[(2,4,6-trinitrophenyl)sulfonyl]-D-tyrosyl]-L-valyl]- (9CI)
CAS No: 137856-43-0 Catalog No: AG0013Z6 MDL No:
Product Description
Catalog Number:
AG0013Z6
Chemical Name:
Glycine, N-[N-[N-[(2,4,6-trinitrophenyl)sulfonyl]-D-tyrosyl]-L-valyl]- (9CI)
CAS Number:
137856-43-0
Molecular Formula:
C22H24N6O13S
Molecular Weight:
612.5234
IUPAC Name:
2-[[2-[[3-(4-hydroxyphenyl)-2-[(2,4,6-trinitrophenyl)sulfonylamino]propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
InChI:
InChI=1S/C22H24N6O13S/c1-11(2)19(22(33)23-10-18(30)31)24-21(32)15(7-12-3-5-14(29)6-4-12)25-42(40,41)20-16(27(36)37)8-13(26(34)35)9-17(20)28(38)39/h3-6,8-9,11,15,19,25,29H,7,10H2,1-2H3,(H,23,33)(H,24,32)(H,30,31)
InChI Key:
AGZRPLQEKKZBFX-UHFFFAOYSA-N
SMILES:
OC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](NS(=O)(=O)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Cc1ccc(cc1)O
Properties
Complexity:
1110
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
612.112g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
612.523g/mol
Monoisotopic Mass:
612.112g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
308A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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