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CID 27016752

PubChem CID
27016752
Structure
CID 27016752_small.png
Molecular Formula
Status
Non-live
Molecular Weight
192.23 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 27016752.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-(2,6-dimethylanilino)propanoate

2.1.2 InChI

InChI=1S/C11H15NO2/c1-7-5-4-6-8(2)10(7)12-9(3)11(13)14/h4-6,9,12H,1-3H3,(H,13,14)/p-1/t9-/m1/s1

2.1.3 InChIKey

WMSDRWJBTDSIQR-SECBINFHSA-M

2.1.4 SMILES

CC1=C(C(=CC=C1)C)N[C@H](C)C(=O)[O-]

2.2 Molecular Formula

C11H14NO2-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
192.23 g/mol
Property Name
XLogP3-AA
Property Value
3.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
192.102453689 g/mol
Property Name
Monoisotopic Mass
Property Value
192.102453689 g/mol
Property Name
Topological Polar Surface Area
Property Value
52.2 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
190
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS