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CID 42313991

PubChem CID
42313991
Structure
CID 42313991_small.png
Molecular Formula
Status
Non-live
Molecular Weight
277.41 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42313991.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S,3R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-3-methyl-1-oxopentan-2-yl]azanium

2.1.2 InChI

InChI=1S/C12H24N2O3S/c1-4-9(3)11(13)12(15)14(5-2)10-6-7-18(16,17)8-10/h9-11H,4-8,13H2,1-3H3/p+1/t9-,10-,11+/m1/s1

2.1.3 InChIKey

BWSCIKZPWOMRKO-MXWKQRLJSA-O

2.1.4 SMILES

CC[C@@H](C)[C@@H](C(=O)N(CC)[C@@H]1CCS(=O)(=O)C1)[NH3+]

2.2 Molecular Formula

C12H25N2O3S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
277.41 g/mol
Property Name
XLogP3-AA
Property Value
0.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
277.15858884 g/mol
Property Name
Monoisotopic Mass
Property Value
277.15858884 g/mol
Property Name
Topological Polar Surface Area
Property Value
90.5 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
389
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
3
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