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CID 18388554

PubChem CID
18388554
Structure
CID 18388554_small.png
Molecular Formula
Status
Non-live
Molecular Weight
353.44 g/mol
Dates
  • Create:
    2007-12-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 18388554.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-3-methylbutanoic acid;2-amino-3-sulfanylpropanoic acid;pyrrolidine-2-carboxylic acid

2.1.2 InChI

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

2.1.3 InChIKey

GCQLDMNKSGDFSE-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)C(C(=O)O)N.C1CC(NC1)C(=O)O.C(C(C(=O)O)N)S

2.2 Molecular Formula

C13H27N3O6S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
353.44 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
7
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
353.16205676 g/mol
Property Name
Monoisotopic Mass
Property Value
353.16205676 g/mol
Property Name
Topological Polar Surface Area
Property Value
177 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
268
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
3
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
3
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS