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CID 32363156

PubChem CID
32363156
Structure
CID 32363156_small.png
Molecular Formula
Status
Non-live
Molecular Weight
400.5 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 32363156.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 7-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]heptanoate

2.1.2 InChI

InChI=1S/C18H28N2O6S/c1-14(18(22)19-13-7-5-4-6-8-17(21)26-3)20-27(23,24)16-11-9-15(25-2)10-12-16/h9-12,14,20H,4-8,13H2,1-3H3,(H,19,22)/t14-/m0/s1

2.1.3 InChIKey

HFMUGVMRIMSJDJ-AWEZNQCLSA-N

2.1.4 SMILES

C[C@@H](C(=O)NCCCCCCC(=O)OC)NS(=O)(=O)C1=CC=C(C=C1)OC

2.2 Molecular Formula

C18H28N2O6S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
400.5 g/mol
Property Name
XLogP3-AA
Property Value
2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
13
Property Name
Exact Mass
Property Value
400.16680779 g/mol
Property Name
Monoisotopic Mass
Property Value
400.16680779 g/mol
Property Name
Topological Polar Surface Area
Property Value
119 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
553
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