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CID 49276258

PubChem CID
49276258
Structure
CID 49276258_small.png
Molecular Formula
Status
Non-live
Molecular Weight
217.31 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 49276258.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 3-[3-hydroxypropyl(2-methylpropyl)amino]propanoate

2.1.2 InChI

InChI=1S/C11H23NO3/c1-10(2)9-12(6-4-8-13)7-5-11(14)15-3/h10,13H,4-9H2,1-3H3

2.1.3 InChIKey

OBGPSQITGGASRZ-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)CN(CCCO)CCC(=O)OC

2.2 Molecular Formula

C11H23NO3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
217.31 g/mol
Property Name
XLogP3-AA
Property Value
1.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
217.16779360 g/mol
Property Name
Monoisotopic Mass
Property Value
217.16779360 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.8 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
171
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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