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CID 51751783

PubChem CID
51751783
Structure
CID 51751783_small.png
Molecular Formula
Status
Non-live
Molecular Weight
386.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51751783.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3S)-N-butyl-2-[furan-2-ylmethyl-(2-methoxyacetyl)amino]-3-phenylbutanamide

2.1.2 InChI

InChI=1S/C22H30N2O4/c1-4-5-13-23-22(26)21(17(2)18-10-7-6-8-11-18)24(20(25)16-27-3)15-19-12-9-14-28-19/h6-12,14,17,21H,4-5,13,15-16H2,1-3H3,(H,23,26)/t17-,21+/m0/s1

2.1.3 InChIKey

JGUBHKUXGUXOPG-LAUBAEHRSA-N

2.1.4 SMILES

CCCCNC(=O)[C@@H]([C@@H](C)C1=CC=CC=C1)N(CC2=CC=CO2)C(=O)COC

2.2 Molecular Formula

C22H30N2O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
386.5 g/mol
Property Name
XLogP3-AA
Property Value
3.1
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
11
Property Name
Exact Mass
Property Value
386.22055744 g/mol
Property Name
Monoisotopic Mass
Property Value
386.22055744 g/mol
Property Name
Topological Polar Surface Area
Property Value
71.8 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
479
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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