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CID 51828888

PubChem CID
51828888
Structure
CID 51828888_small.png
Molecular Formula
Status
Non-live
Molecular Weight
360.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51828888.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-tert-butyl-N-[(2S)-1-(butylamino)-3-ethyl-1-oxopentan-2-yl]benzamide

2.1.2 InChI

InChI=1S/C22H36N2O2/c1-7-10-16-23-20(25)19(17(8-2)9-3)24(22(4,5)6)21(26)18-14-12-11-13-15-18/h11-15,17,19H,7-10,16H2,1-6H3,(H,23,25)/t19-/m0/s1

2.1.3 InChIKey

FGIQEMKXJWQSKW-IBGZPJMESA-N

2.1.4 SMILES

CCCCNC(=O)[C@H](C(CC)CC)N(C(=O)C1=CC=CC=C1)C(C)(C)C

2.2 Molecular Formula

C22H36N2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
360.5 g/mol
Property Name
XLogP3-AA
Property Value
5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
360.277678395 g/mol
Property Name
Monoisotopic Mass
Property Value
360.277678395 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.4 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
432
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