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CID 22644427

PubChem CID
22644427
Structure
CID 22644427_small.png
Molecular Formula
Status
Non-live
Molecular Weight
408.45 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 22644427.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(methylamino)acetic acid;pyrrolidine-2-carboxylic acid

2.1.2 InChI

InChI=1S/2C5H9NO2.2C3H7NO2/c2*7-5(8)4-2-1-3-6-4;2*1-4-2-3(5)6/h2*4,6H,1-3H2,(H,7,8);2*4H,2H2,1H3,(H,5,6)

2.1.3 InChIKey

RYYIPQZHRXYINZ-UHFFFAOYSA-N

2.1.4 SMILES

CNCC(=O)O.CNCC(=O)O.C1CC(NC1)C(=O)O.C1CC(NC1)C(=O)O

2.2 Molecular Formula

C16H32N4O8

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
408.45 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
8
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
408.22201399 g/mol
Property Name
Monoisotopic Mass
Property Value
408.22201399 g/mol
Property Name
Topological Polar Surface Area
Property Value
197 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
155
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
2
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
4
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS