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CID 52487121

PubChem CID
52487121
Structure
CID 52487121_small.png
Molecular Formula
Status
Non-live
Molecular Weight
354.4 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52487121.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(2R)-4-[2-(1,3-benzodioxol-5-yl)ethylamino]-4-oxobutan-2-yl]benzamide

2.1.2 InChI

InChI=1S/C20H22N2O4/c1-14(22-20(24)16-5-3-2-4-6-16)11-19(23)21-10-9-15-7-8-17-18(12-15)26-13-25-17/h2-8,12,14H,9-11,13H2,1H3,(H,21,23)(H,22,24)/t14-/m1/s1

2.1.3 InChIKey

PPLUOFXHSQFTOZ-CQSZACIVSA-N

2.1.4 SMILES

C[C@H](CC(=O)NCCC1=CC2=C(C=C1)OCO2)NC(=O)C3=CC=CC=C3

2.2 Molecular Formula

C20H22N2O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
354.4 g/mol
Property Name
XLogP3-AA
Property Value
2.6
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
354.15795719 g/mol
Property Name
Monoisotopic Mass
Property Value
354.15795719 g/mol
Property Name
Topological Polar Surface Area
Property Value
76.7 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
478
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