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CID 28927829

PubChem CID
28927829
Structure
CID 28927829_small.png
Molecular Formula
Status
Non-live
Molecular Weight
260.42 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28927829.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3-amino-3-sulfanylidenepropyl)-methyl-[(2S)-1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]azanium

2.1.2 InChI

InChI=1S/C12H25N3OS/c1-6-12(3,4)14-11(16)9(2)15(5)8-7-10(13)17/h9H,6-8H2,1-5H3,(H2,13,17)(H,14,16)/p+1/t9-/m0/s1

2.1.3 InChIKey

FALAYKGBXZYBLS-VIFPVBQESA-O

2.1.4 SMILES

CCC(C)(C)NC(=O)[C@H](C)[NH+](C)CCC(=S)N

2.2 Molecular Formula

C12H26N3OS+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
260.42 g/mol
Property Name
XLogP3-AA
Property Value
1
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
260.17965863 g/mol
Property Name
Monoisotopic Mass
Property Value
260.17965863 g/mol
Property Name
Topological Polar Surface Area
Property Value
91.7 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
279
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