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CID 30057669

PubChem CID
30057669
Structure
CID 30057669_small.png
Molecular Formula
Status
Non-live
Molecular Weight
291.39 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 30057669.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-N-(3-amino-2-methylphenyl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanamide

2.1.2 InChI

InChI=1S/C16H25N3O2/c1-10-8-19(9-11(2)21-10)13(4)16(20)18-15-7-5-6-14(17)12(15)3/h5-7,10-11,13H,8-9,17H2,1-4H3,(H,18,20)/t10-,11+,13-/m0/s1

2.1.3 InChIKey

JOILNCORTJAJJN-LOWVWBTDSA-N

2.1.4 SMILES

C[C@@H]1CN(C[C@@H](O1)C)[C@@H](C)C(=O)NC2=CC=CC(=C2C)N

2.2 Molecular Formula

C16H25N3O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
291.39 g/mol
Property Name
XLogP3-AA
Property Value
1.7
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
291.19467705 g/mol
Property Name
Monoisotopic Mass
Property Value
291.19467705 g/mol
Property Name
Topological Polar Surface Area
Property Value
67.6 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
353
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
3
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