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CID 51777830

PubChem CID
51777830
Structure
CID 51777830_small.png
Molecular Formula
Status
Non-live
Molecular Weight
412.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51777830.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methylamino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide

2.1.2 InChI

InChI=1S/C23H28N2O5/c1-23(2,3)24-22(27)21(16-7-6-8-17(13-16)28-5)25(4)20(26)12-15-9-10-18-19(11-15)30-14-29-18/h6-11,13,21H,12,14H2,1-5H3,(H,24,27)/t21-/m1/s1

2.1.3 InChIKey

PEPAJYRDVRPQEQ-OAQYLSRUSA-N

2.1.4 SMILES

CC(C)(C)NC(=O)[C@@H](C1=CC(=CC=C1)OC)N(C)C(=O)CC2=CC3=C(C=C2)OCO3

2.2 Molecular Formula

C23H28N2O5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
412.5 g/mol
Property Name
XLogP3-AA
Property Value
3.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
412.19982200 g/mol
Property Name
Monoisotopic Mass
Property Value
412.19982200 g/mol
Property Name
Topological Polar Surface Area
Property Value
77.1 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
605
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