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CID 51839948

PubChem CID
51839948
Structure
CID 51839948_small.png
Molecular Formula
Status
Non-live
Molecular Weight
398.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51839948.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R)-2-[butanoyl-[(5-methylfuran-2-yl)methyl]amino]-N-tert-butyl-3-phenylbutanamide

2.1.2 InChI

InChI=1S/C24H34N2O3/c1-7-11-21(27)26(16-20-15-14-17(2)29-20)22(23(28)25-24(4,5)6)18(3)19-12-9-8-10-13-19/h8-10,12-15,18,22H,7,11,16H2,1-6H3,(H,25,28)/t18-,22+/m1/s1

2.1.3 InChIKey

KCAWSUWJUICYMZ-GCJKJVERSA-N

2.1.4 SMILES

CCCC(=O)N(CC1=CC=C(O1)C)[C@@H]([C@H](C)C2=CC=CC=C2)C(=O)NC(C)(C)C

2.2 Molecular Formula

C24H34N2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
398.5 g/mol
Property Name
XLogP3-AA
Property Value
4.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
398.25694295 g/mol
Property Name
Monoisotopic Mass
Property Value
398.25694295 g/mol
Property Name
Topological Polar Surface Area
Property Value
62.6 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
537
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