An official website of the United States government

CID 60752856

PubChem CID
60752856
Structure
CID 60752856_small.png
Molecular Formula
Status
Non-live
Molecular Weight
312.75 g/mol
Dates
  • Create:
    2012-10-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 60752856.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(4-carbamoyl-3-chloroanilino)-3,3-dimethyl-5-oxopentanoic acid

2.1.2 InChI

InChI=1S/C14H17ClN2O4/c1-14(2,7-12(19)20)6-11(18)17-8-3-4-9(13(16)21)10(15)5-8/h3-5H,6-7H2,1-2H3,(H2,16,21)(H,17,18)(H,19,20)

2.1.3 InChIKey

MQORZVNYVKZJSX-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)(CC(=O)NC1=CC(=C(C=C1)C(=O)N)Cl)CC(=O)O

2.2 Molecular Formula

C14H17ClN2O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
312.75 g/mol
Property Name
XLogP3-AA
Property Value
1.2
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
312.0876847 g/mol
Property Name
Monoisotopic Mass
Property Value
312.0876847 g/mol
Property Name
Topological Polar Surface Area
Property Value
109 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
425
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
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