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(4-Methyl-1-oxo-1-phenylmethoxypentan-2-yl)azanium

PubChem CID
4052013
Structure
(4-Methyl-1-oxo-1-phenylmethoxypentan-2-yl)azanium_small.png
(4-Methyl-1-oxo-1-phenylmethoxypentan-2-yl)azanium_3D_Structure.png
Molecular Formula
Molecular Weight
222.30 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-09-13
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(4-Methyl-1-oxo-1-phenylmethoxypentan-2-yl)azanium.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-DL-Leu-OBn
Sequence
L
IUPAC
DL-leucine benzyl ester

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)azanium
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C13H19NO2/c1-10(2)8-12(14)13(15)16-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9,14H2,1-2H3/p+1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

MBRRYUQWSOODEO-UHFFFAOYSA-O
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

CC(C)CC(C(=O)OCC1=CC=CC=C1)[NH3+]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C13H20NO2+
Computed by PubChem 2.1 (PubChem release 2021.05.07)

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
222.30 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
222.149403881 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
222.149403881 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
53.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
1
Reference
Computed by PubChem
Property Name
Complexity
Property Value
210
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
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 2021.05.07)

6 Literature

6.1 Consolidated References

6.2 Thieme References

6.3 Chemical Co-Occurrences in Literature

7 Information Sources

  1. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  2. PubChem
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