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CID 44747223

PubChem CID
44747223
Structure
CID 44747223_small.png
Molecular Formula
Status
Non-live
Molecular Weight
381.5 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44747223.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[[2-(3-methylpentanoyl)-2,8-diazaspiro[4.5]decane-4-carbonyl]amino]pentanoic acid

2.1.2 InChI

InChI=1S/C20H35N3O4/c1-3-15(2)12-17(24)23-13-16(20(14-23)7-10-21-11-8-20)19(27)22-9-5-4-6-18(25)26/h15-16,21H,3-14H2,1-2H3,(H,22,27)(H,25,26)

2.1.3 InChIKey

JQZVOKRRXVMFGV-UHFFFAOYSA-N

2.1.4 SMILES

CCC(C)CC(=O)N1CC(C2(C1)CCNCC2)C(=O)NCCCCC(=O)O

2.2 Molecular Formula

C20H35N3O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
381.5 g/mol
Property Name
XLogP3-AA
Property Value
-1.3
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
381.26275661 g/mol
Property Name
Monoisotopic Mass
Property Value
381.26275661 g/mol
Property Name
Topological Polar Surface Area
Property Value
98.7 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
531
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
2
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