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(2r,3r)-3-(Glycyloxy)-2-Methylnonanoic Acid

PubChem CID
137348331
Structure
(2r,3r)-3-(Glycyloxy)-2-Methylnonanoic Acid_small.png
(2r,3r)-3-(Glycyloxy)-2-Methylnonanoic Acid_3D_Structure.png
Molecular Formula
Synonyms
(2r,3r)-3-(Glycyloxy)-2-Methylnonanoic Acid
Molecular Weight
245.32 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-03-12
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(2r,3r)-3-(Glycyloxy)-2-Methylnonanoic Acid.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-Gly-ObAla(2R-Me,3R-hexyl)-OH
Sequence
GX
HELM
PEPTIDE1{G.[*O[C@H](CCCCCC)[C@@H](C)C(=O)O |$_R1;;;;;;;;;;;;;$|]}$$$$

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2R,3R)-3-(2-aminoacetyl)oxy-2-methylnonanoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C12H23NO4/c1-3-4-5-6-7-10(9(2)12(15)16)17-11(14)8-13/h9-10H,3-8,13H2,1-2H3,(H,15,16)/t9-,10-/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

UBRONVWKPIWEHT-NXEZZACHSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

CCCCCC[C@H]([C@@H](C)C(=O)O)OC(=O)CN
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C12H23NO4
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Synonyms

3.3.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
245.32 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-0.1
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
245.16270821 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
245.16270821 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
89.6 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
243
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

6 Interactions and Pathways

6.1 Protein Bound 3D Structures

6.1.1 Ligands from Protein Bound 3D Structures

PDBe Ligand Code
PDBe Structure Code
PDBe Conformer

7 Information Sources

CONTENTS