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CID 21968843

PubChem CID
21968843
Structure
CID 21968843_small.png
Molecular Formula
Status
Non-live
Molecular Weight
384.43 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 21968843.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-aminoacetic acid;(2S)-2-amino-3-methylbutanoic acid

2.1.2 InChI

InChI=1S/2C5H11NO2.2C2H5NO2/c2*1-3(2)4(6)5(7)8;2*3-1-2(4)5/h2*3-4H,6H2,1-2H3,(H,7,8);2*1,3H2,(H,4,5)/t2*4-;;/m00../s1

2.1.3 InChIKey

ZSTKLTNABUSGEA-UCQVOLLVSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C14H32N4O8

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
384.43 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
384.22201399 g/mol
Property Name
Monoisotopic Mass
Property Value
384.22201399 g/mol
Property Name
Topological Polar Surface Area
Property Value
253 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
133
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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