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(2R,3R)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentano

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摘 要: (2R,3R)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic,acid,Canonical SMILES: CCC(C)C(C(=O)O)N1C(=O)C2=C(C1=O)C(=C(C(=C2Br)Br)Br)Br,Isomeric SMILES: CC[C@@H](C)[C@H](C(=O)O)N1C(=O)C2=C(C1=O)C(=C(C(=C2Br)Br)Br)Br,InChI: InChI=1/C14H1
[Synonyms]

[Structure]
 (2R,3R)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentano

[ Properties Computed from Structure]
Molecular Weight576.85744 [g/mol]
Molecular FormulaC14H11Br4NO4
XLogP5.5
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count4
Exact Mass576.738065
MonoIsotopic Mass572.742158
Topological Polar Surface Area74.7
Heavy Atom Count23
Formal Charge0
Complexity499
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2R,3R)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic
acid
Canonical SMILES: CCC(C)C(C(=O)O)N1C(=O)C2=C(C1=O)C(=C(C(=C2Br)Br)Br)Br
Isomeric SMILES: CC[C@@H](C)[C@H](C(=O)O)N1C(=O)C2=C(C1=O)C(=C(C(=C2Br)Br)Br)Br
InChI: InChI=1/C14H11Br4NO4/c1-3-4(2)11(14(22)23)19-12(20)5-6(13(19)21)8(16)10
(18)9(17)7(5)15/h4,11H,3H2,1-2H3,(H,22,23)/t4-,11-/m1/s1/f/h22H

 
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