An official website of the United States government

CID 51829632

PubChem CID
51829632
Structure
CID 51829632_small.png
Molecular Formula
Status
Non-live
Molecular Weight
344.9 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51829632.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-N-butyl-2-[tert-butyl-(2-chloroacetyl)amino]-2-cyclohexylacetamide

2.1.2 InChI

InChI=1S/C18H33ClN2O2/c1-5-6-12-20-17(23)16(14-10-8-7-9-11-14)21(15(22)13-19)18(2,3)4/h14,16H,5-13H2,1-4H3,(H,20,23)/t16-/m0/s1

2.1.3 InChIKey

XSEBCSNVYAIOIN-INIZCTEOSA-N

2.1.4 SMILES

CCCCNC(=O)[C@H](C1CCCCC1)N(C(=O)CCl)C(C)(C)C

2.2 Molecular Formula

C18H33ClN2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
344.9 g/mol
Property Name
XLogP3-AA
Property Value
4.3
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
8
Property Name
Exact Mass
Property Value
344.2230560 g/mol
Property Name
Monoisotopic Mass
Property Value
344.2230560 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.4 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
387
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