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CID 52361324

PubChem CID
52361324
Structure
CID 52361324_small.png
Molecular Formula
Status
Non-live
Molecular Weight
350.4 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52361324.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-acetamido-2-cyclopentyl-N-(3,4,5-trimethoxyphenyl)acetamide

2.1.2 InChI

InChI=1S/C18H26N2O5/c1-11(21)19-16(12-7-5-6-8-12)18(22)20-13-9-14(23-2)17(25-4)15(10-13)24-3/h9-10,12,16H,5-8H2,1-4H3,(H,19,21)(H,20,22)/t16-/m0/s1

2.1.3 InChIKey

SCQRVOIXYPPKGP-INIZCTEOSA-N

2.1.4 SMILES

CC(=O)N[C@@H](C1CCCC1)C(=O)NC2=CC(=C(C(=C2)OC)OC)OC

2.2 Molecular Formula

C18H26N2O5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
350.4 g/mol
Property Name
XLogP3-AA
Property Value
2.2
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
7
Property Name
Exact Mass
Property Value
350.18417193 g/mol
Property Name
Monoisotopic Mass
Property Value
350.18417193 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.9 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
439
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