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CID 52361303

PubChem CID
52361303
Structure
CID 52361303_small.png
Molecular Formula
Status
Non-live
Molecular Weight
359.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52361303.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[[(2S)-2-acetamido-2-cyclopentylacetyl]amino]-N,N-diethylbenzamide

2.1.2 InChI

InChI=1S/C20H29N3O3/c1-4-23(5-2)20(26)16-11-8-12-17(13-16)22-19(25)18(21-14(3)24)15-9-6-7-10-15/h8,11-13,15,18H,4-7,9-10H2,1-3H3,(H,21,24)(H,22,25)/t18-/m0/s1

2.1.3 InChIKey

YXXRDIBMHLEGCY-SFHVURJKSA-N

2.1.4 SMILES

CCN(CC)C(=O)C1=CC(=CC=C1)NC(=O)[C@H](C2CCCC2)NC(=O)C

2.2 Molecular Formula

C20H29N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
359.5 g/mol
Property Name
XLogP3-AA
Property Value
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
359.22089180 g/mol
Property Name
Monoisotopic Mass
Property Value
359.22089180 g/mol
Property Name
Topological Polar Surface Area
Property Value
78.5 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
499
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