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CID 68507280

PubChem CID
68507280
Structure
CID 68507280_small.png
Molecular Formula
Status
Non-live
Molecular Weight
469.5 g/mol
Dates
  • Create:
    2012-11-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 68507280.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-aminoacetic acid;(2S)-2-aminopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid

2.1.2 InChI

InChI=1S/2C5H9NO2.C3H7NO2.2C2H5NO2/c2*7-5(8)4-2-1-3-6-4;1-2(4)3(5)6;2*3-1-2(4)5/h2*4,6H,1-3H2,(H,7,8);2H,4H2,1H3,(H,5,6);2*1,3H2,(H,4,5)/t2*4-;2-;;/m000../s1

2.1.3 InChIKey

ABWROUTVIJNVKA-XGCRREJOSA-N

2.1.4 SMILES

C[C@@H](C(=O)O)N.C1C[C@H](NC1)C(=O)O.C1C[C@H](NC1)C(=O)O.C(C(=O)O)N.C(C(=O)O)N

2.2 Molecular Formula

C17H35N5O10

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
469.5 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
10
Property Name
Hydrogen Bond Acceptor Count
Property Value
15
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
469.23839233 g/mol
Property Name
Monoisotopic Mass
Property Value
469.23839233 g/mol
Property Name
Topological Polar Surface Area
Property Value
289 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
207
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
3
Property Name
Undefined Atom Stereocenter Count
Property Value
0
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
5
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS