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CID 51843795

PubChem CID
51843795
Structure
CID 51843795_small.png
Molecular Formula
Status
Non-live
Molecular Weight
384.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51843795.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C23H32N2O3/c1-7-20(26)25(15-19-14-13-16(2)28-19)21(22(27)24-23(4,5)6)17(3)18-11-9-8-10-12-18/h8-14,17,21H,7,15H2,1-6H3,(H,24,27)/t17-,21-/m0/s1

2.1.3 InChIKey

QIRVCNIXORARHQ-UWJYYQICSA-N

2.1.4 SMILES

CCC(=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

C23H32N2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
384.5 g/mol
Property Name
XLogP3-AA
Property Value
3.8
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
8
Property Name
Exact Mass
Property Value
384.24129289 g/mol
Property Name
Monoisotopic Mass
Property Value
384.24129289 g/mol
Property Name
Topological Polar Surface Area
Property Value
62.6 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
522
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