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CID 51783401

PubChem CID
51783401
Structure
CID 51783401_small.png
Molecular Formula
Status
Non-live
Molecular Weight
382.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51783401.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-(1,3-benzodioxol-5-yl)-N-tert-butyl-2-[methyl-(2-phenylacetyl)amino]acetamide

2.1.2 InChI

InChI=1S/C22H26N2O4/c1-22(2,3)23-21(26)20(16-10-11-17-18(13-16)28-14-27-17)24(4)19(25)12-15-8-6-5-7-9-15/h5-11,13,20H,12,14H2,1-4H3,(H,23,26)/t20-/m0/s1

2.1.3 InChIKey

BXQLHPYINNEYQM-FQEVSTJZSA-N

2.1.4 SMILES

CC(C)(C)NC(=O)[C@H](C1=CC2=C(C=C1)OCO2)N(C)C(=O)CC3=CC=CC=C3

2.2 Molecular Formula

C22H26N2O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
382.5 g/mol
Property Name
XLogP3-AA
Property Value
3.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
382.18925731 g/mol
Property Name
Monoisotopic Mass
Property Value
382.18925731 g/mol
Property Name
Topological Polar Surface Area
Property Value
67.9 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
553
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