An official website of the United States government

CID 20533713

PubChem CID
20533713
Structure
CID 20533713_small.png
Molecular Formula
Status
Non-live
Molecular Weight
291.35 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 20533713.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-acetamidosulfanyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

2.1.2 InChI

InChI=1S/C11H20N2O5S/c1-7(14)12-19-6-8(9(15)16)13(5)10(17)18-11(2,3)4/h8H,6H2,1-5H3,(H,12,14)(H,15,16)/p-1

2.1.3 InChIKey

LEKANWTZRNWEGP-UHFFFAOYSA-M

2.1.4 SMILES

CC(=O)NSCC(C(=O)[O-])N(C)C(=O)OC(C)(C)C

2.2 Molecular Formula

C11H19N2O5S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
291.35 g/mol
Property Name
XLogP3-AA
Property Value
1.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
291.10146788 g/mol
Property Name
Monoisotopic Mass
Property Value
291.10146788 g/mol
Property Name
Topological Polar Surface Area
Property Value
124 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
348
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
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