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CID 22456952

PubChem CID
22456952
Structure
CID 22456952_small.png
Molecular Formula
Status
Non-live
Molecular Weight
378.31 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 22456952.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;phosphate

2.1.2 InChI

InChI=1S/C14H24N2O4.H3O4P/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17;1-5(2,3)4/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19);(H3,1,2,3,4)/p-4

2.1.3 InChIKey

FYGVFKSSNUVHKC-UHFFFAOYSA-J

2.1.4 SMILES

CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)[O-].[O-]P(=O)([O-])[O-]

2.2 Molecular Formula

C14H23N2O8P-4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
378.31 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
378.11920269 g/mol
Property Name
Monoisotopic Mass
Property Value
378.11920269 g/mol
Property Name
Topological Polar Surface Area
Property Value
191A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
-4
Property Name
Complexity
Property Value
422
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
3
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS