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CID 51780435

PubChem CID
51780435
Structure
CID 51780435_small.png
Molecular Formula
Status
Non-live
Molecular Weight
397.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51780435.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-[[(1S)-2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]benzamide

2.1.2 InChI

InChI=1S/C22H27N3O4/c1-3-4-13-23-22(29)20(17-11-8-12-18(26)14-17)25(2)19(27)15-24-21(28)16-9-6-5-7-10-16/h5-12,14,20,26H,3-4,13,15H2,1-2H3,(H,23,29)(H,24,28)/t20-/m0/s1

2.1.3 InChIKey

KZSNNUGUDADYFL-FQEVSTJZSA-N

2.1.4 SMILES

CCCCNC(=O)[C@H](C1=CC(=CC=C1)O)N(C)C(=O)CNC(=O)C2=CC=CC=C2

2.2 Molecular Formula

C22H27N3O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
397.5 g/mol
Property Name
XLogP3-AA
Property Value
2.7
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
397.20015635 g/mol
Property Name
Monoisotopic Mass
Property Value
397.20015635 g/mol
Property Name
Topological Polar Surface Area
Property Value
98.7 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
548
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