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CID 51777860

PubChem CID
51777860
Structure
CID 51777860_small.png
Molecular Formula
Status
Non-live
Molecular Weight
430.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51777860.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-butyl-2-(2,4,6-trihydroxyphenyl)acetamide

2.1.2 InChI

InChI=1S/C22H26N2O7/c1-3-4-7-23-22(29)21(20-15(26)10-14(25)11-16(20)27)24(2)19(28)9-13-5-6-17-18(8-13)31-12-30-17/h5-6,8,10-11,21,25-27H,3-4,7,9,12H2,1-2H3,(H,23,29)/t21-/m1/s1

2.1.3 InChIKey

DRRRUPFRASKJDG-OAQYLSRUSA-N

2.1.4 SMILES

CCCCNC(=O)[C@@H](C1=C(C=C(C=C1O)O)O)N(C)C(=O)CC2=CC3=C(C=C2)OCO3

2.2 Molecular Formula

C22H26N2O7

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
430.5 g/mol
Property Name
XLogP3-AA
Property Value
2.4
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
430.17400117 g/mol
Property Name
Monoisotopic Mass
Property Value
430.17400117 g/mol
Property Name
Topological Polar Surface Area
Property Value
129 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
607
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