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CID 29903336

PubChem CID
29903336
Structure
CID 29903336_small.png
Molecular Formula
Status
Non-live
Molecular Weight
357.4 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29903336.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-3-(1H-indol-3-yl)-2-(naphthalene-2-carbonylamino)propanoate

2.1.2 InChI

InChI=1S/C22H18N2O3/c25-21(16-10-9-14-5-1-2-6-15(14)11-16)24-20(22(26)27)12-17-13-23-19-8-4-3-7-18(17)19/h1-11,13,20,23H,12H2,(H,24,25)(H,26,27)/p-1/t20-/m1/s1

2.1.3 InChIKey

IMROYEDZWIZGEE-HXUWFJFHSA-M

2.1.4 SMILES

C1=CC=C2C=C(C=CC2=C1)C(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)[O-]

2.2 Molecular Formula

C22H17N2O3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
357.4 g/mol
Property Name
XLogP3
Property Value
4.6
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
357.12391741 g/mol
Property Name
Monoisotopic Mass
Property Value
357.12391741 g/mol
Property Name
Topological Polar Surface Area
Property Value
85 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
546
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