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CID 44306528

PubChem CID
44306528
Structure
CID 44306528_small.png
Molecular Formula
Status
Non-live
Molecular Weight
270.33 g/mol
Dates
  • Create:
    2009-11-19

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44306528.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-N-[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]azetidine-2-carboxamide

2.1.2 InChI

InChI=1S/C12H22N4O3/c1-7(2)5-9(11(18)15-6-10(13)17)16-12(19)8-3-4-14-8/h7-9,14H,3-6H2,1-2H3,(H2,13,17)(H,15,18)(H,16,19)/t8-,9?/m0/s1

2.1.3 InChIKey

OTUROCKRRMPNHB-IENPIDJESA-N

2.1.4 SMILES

CC(C)CC(C(=O)NCC(=O)N)NC(=O)[C@@H]1CCN1

2.2 Molecular Formula

C12H22N4O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
270.33 g/mol
Property Name
XLogP3-AA
Property Value
-0.7
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
270.16919058 g/mol
Property Name
Monoisotopic Mass
Property Value
270.16919058 g/mol
Property Name
Topological Polar Surface Area
Property Value
113 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
357
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
1
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