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CID 45339735

PubChem CID
45339735
Structure
CID 45339735_small.png
Molecular Formula
Status
Non-live
Molecular Weight
394.5 g/mol
Dates
  • Create:
    2010-05-13

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45339735.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[1-(2-methylbenzoyl)piperidine-4-carbonyl]amino]-3-phenylpropanoic acid

2.1.2 InChI

InChI=1S/C23H26N2O4/c1-16-7-5-6-10-19(16)22(27)25-13-11-18(12-14-25)21(26)24-20(23(28)29)15-17-8-3-2-4-9-17/h2-10,18,20H,11-15H2,1H3,(H,24,26)(H,28,29)/t20-/m0/s1

2.1.3 InChIKey

FYQRAKDNCXIZTE-FQEVSTJZSA-N

2.1.4 SMILES

CC1=CC=CC=C1C(=O)N2CCC(CC2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O

2.2 Molecular Formula

C23H26N2O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
394.5 g/mol
Property Name
XLogP3-AA
Property Value
3.1
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
6
Property Name
Exact Mass
Property Value
394.18925731 g/mol
Property Name
Monoisotopic Mass
Property Value
394.18925731 g/mol
Property Name
Topological Polar Surface Area
Property Value
86.7 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
579
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