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CID 22667597

PubChem CID
22667597
Structure
CID 22667597_small.png
Molecular Formula
Status
Non-live
Molecular Weight
593.6 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 22667597.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

dicopper;2-amino-3-methylbutanoate;2-amino-3-sulfanylpropanoate;pyrrolidine-2-carboxylate

2.1.2 InChI

InChI=1S/C5H9NO2.2C5H11NO2.C3H7NO2S.2Cu/c7-5(8)4-2-1-3-6-4;2*1-3(2)4(6)5(7)8;4-2(1-7)3(5)6;;/h4,6H,1-3H2,(H,7,8);2*3-4H,6H2,1-2H3,(H,7,8);2,7H,1,4H2,(H,5,6);;/q;;;;2*+2/p-4

2.1.3 InChIKey

LWZNRYZBRBASJF-UHFFFAOYSA-J

2.1.4 SMILES

CC(C)C(C(=O)[O-])N.CC(C)C(C(=O)[O-])N.C1CC(NC1)C(=O)[O-].C(C(C(=O)[O-])N)S.[Cu+2].[Cu+2]

2.2 Molecular Formula

C18H34Cu2N4O8S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
593.6 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
5
Property Name
Hydrogen Bond Acceptor Count
Property Value
13
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
592.068929 g/mol
Property Name
Monoisotopic Mass
Property Value
592.068929 g/mol
Property Name
Topological Polar Surface Area
Property Value
252 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
252
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
4
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
6
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS