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CID 42314992

PubChem CID
42314992
Structure
CID 42314992_small.png
Molecular Formula
Status
Non-live
Molecular Weight
314.43 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42314992.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-4-methyl-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]pentan-2-yl]azanium

2.1.2 InChI

InChI=1S/C14H23N3O3S/c1-10(2)9-13(15)14(18)17-8-7-11-3-5-12(6-4-11)21(16,19)20/h3-6,10,13H,7-9,15H2,1-2H3,(H,17,18)(H2,16,19,20)/p+1/t13-/m0/s1

2.1.3 InChIKey

BTDJJMWUYKKWFI-ZDUSSCGKSA-O

2.1.4 SMILES

CC(C)C[C@@H](C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)N)[NH3+]

2.2 Molecular Formula

C14H24N3O3S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
314.43 g/mol
Property Name
XLogP3-AA
Property Value
0.9
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
7
Property Name
Exact Mass
Property Value
314.15383781 g/mol
Property Name
Monoisotopic Mass
Property Value
314.15383781 g/mol
Property Name
Topological Polar Surface Area
Property Value
125 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
423
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