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CID 21308669

PubChem CID
21308669
Structure
CID 21308669_small.png
Molecular Formula
Status
Non-live
Molecular Weight
205.26 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 21308669.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C5H11NO2.C3H8N2O/c1-3(2)4(6)5(7)8;1-2(4)3(5)6/h3-4H,6H2,1-2H3,(H,7,8);2H,4H2,1H3,(H2,5,6)/t4-;2-/m00/s1

2.1.3 InChIKey

ARZHTVSXQORJJP-ZBRNBAAYSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C8H19N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
205.26 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
205.14264148 g/mol
Property Name
Monoisotopic Mass
Property Value
205.14264148 g/mol
Property Name
Topological Polar Surface Area
Property Value
132 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
152
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS