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CID 70401220

PubChem CID
70401220
Structure
CID 70401220_small.png
Molecular Formula
Status
Non-live
Molecular Weight
410.46 g/mol
Dates
  • Create:
    2012-12-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 70401220.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-aminoacetic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-(methylamino)propanoic acid;(2S)-pyrrolidine-2-carboxylic acid

2.1.2 InChI

InChI=1S/C5H9NO2.C5H11NO2.C4H9NO2.C2H5NO2/c7-5(8)4-2-1-3-6-4;1-3(2)4(6)5(7)8;1-3(5-2)4(6)7;3-1-2(4)5/h4,6H,1-3H2,(H,7,8);3-4H,6H2,1-2H3,(H,7,8);3,5H,1-2H3,(H,6,7);1,3H2,(H,4,5)/t2*4-;3-;/m000./s1

2.1.3 InChIKey

MYTMZFXPJINPHF-MFLLJIPGSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C16H34N4O8

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
410.46 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
410.23766406 g/mol
Property Name
Monoisotopic Mass
Property Value
410.23766406 g/mol
Property Name
Topological Polar Surface Area
Property Value
225 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
308
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
4
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS