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l-Leucine, N-(4-bromobenzoyl)-, methyl ester

PubChem CID
531408
Structure
l-Leucine, N-(4-bromobenzoyl)-, methyl ester_small.png
l-Leucine, N-(4-bromobenzoyl)-, methyl ester_3D_Structure.png
Molecular Formula
Synonyms
  • l-Leucine, N-(4-bromobenzoyl)-, methyl ester
  • METHYL 2-[(4-BROMOPHENYL)FORMAMIDO]-4-METHYLPENTANOATE
  • RIYQPKDTWIBZHR-UHFFFAOYSA-N
  • STK030202
  • AKOS003319121
Molecular Weight
328.20 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
l-Leucine, N-(4-bromobenzoyl)-, methyl ester.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Bz(4-Br)-DL-Leu-OMe
Sequence
L
IUPAC
N-(4-bromobenzoyl)-DL-leucine methyl ester

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

methyl 2-[(4-bromobenzoyl)amino]-4-methylpentanoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C14H18BrNO3/c1-9(2)8-12(14(18)19-3)16-13(17)10-4-6-11(15)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,16,17)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

RIYQPKDTWIBZHR-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

CC(C)CC(C(=O)OC)NC(=O)C1=CC=C(C=C1)Br
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

3.2 Molecular Formula

C14H18BrNO3
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
328.20 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.5
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
327.04701 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
327.04701 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
55.4Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
312
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
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 2019.01.04)

4.2 Experimental Properties

4.2.1 Kovats Retention Index

Semi-standard non-polar
2116

5 Spectral Information

5.1 Mass Spectrometry

5.1.1 GC-MS

1 of 2
NIST Number
299615
Library
Main library
Total Peaks
82
m/z Top Peak
183
m/z 2nd Highest
185
m/z 3rd Highest
268
Thumbnail
Thumbnail
2 of 2
Source of Spectrum
NP-11-5707-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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7 Chemical Vendors

8 Biological Test Results

8.1 BioAssay Results

9 Information Sources

  1. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    l-Leucine, N-(4-bromobenzoyl)-, methyl ester
    http://www.nist.gov/srd/nist1a.cfm
  2. SpectraBase
    l-Leucine, N-(4-bromobenzoyl)-, methyl ester
    https://spectrabase.com/spectrum/4Jer5Etwsy
  3. PubChem
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