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CID 51777810

PubChem CID
51777810
Structure
CID 51777810_small.png
Molecular Formula
Status
Non-live
Molecular Weight
398.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51777810.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-(4-hydroxyphenyl)acetamide

2.1.2 InChI

InChI=1S/C22H26N2O5/c1-22(2,3)23-21(27)20(15-6-8-16(25)9-7-15)24(4)19(26)12-14-5-10-17-18(11-14)29-13-28-17/h5-11,20,25H,12-13H2,1-4H3,(H,23,27)/t20-/m1/s1

2.1.3 InChIKey

MFRHOXQZRJKSKE-HXUWFJFHSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C22H26N2O5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
398.5 g/mol
Property Name
XLogP3-AA
Property Value
2.8
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
398.18417193 g/mol
Property Name
Monoisotopic Mass
Property Value
398.18417193 g/mol
Property Name
Topological Polar Surface Area
Property Value
88.1 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
582
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