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p-Aminobenzoyl-dl-4-methyl-dl-glutamic acid

PubChem CID
577431
Structure
p-Aminobenzoyl-dl-4-methyl-dl-glutamic acid_small.png
p-Aminobenzoyl-dl-4-methyl-dl-glutamic acid_3D_Structure.png
Molecular Formula
Synonyms
  • p-Aminobenzoyl-dl-4-methyl-dl-glutamic acid
  • OIUQHQPDVALACP-UHFFFAOYSA-N
  • N-(4-Aminobenzoyl)-4-methylglutamic acid #
Molecular Weight
280.28 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
p-Aminobenzoyl-dl-4-methyl-dl-glutamic acid.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-4Abz-DL-Glu(4-Me)-OH
Sequence
XX
HELM
PEPTIDE1{[*C(=O)c1ccc(cc1)N |$_R2;;;;;;;;;$|].[*NC(CC(C)C(=O)O)C(=O)O |$_R1;;;;;;;;;;;$|]}$$$$
IUPAC
(4-aminobenzoyl)-4-methyl-DL-glutamic acid

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

2-[(4-aminobenzoyl)amino]-4-methylpentanedioic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C13H16N2O5/c1-7(12(17)18)6-10(13(19)20)15-11(16)8-2-4-9(14)5-3-8/h2-5,7,10H,6,14H2,1H3,(H,15,16)(H,17,18)(H,19,20)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

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

3.1.4 SMILES

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

3.2 Molecular Formula

C13H16N2O5
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
280.28 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
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
280.10592162 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
280.10592162 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
130Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
377
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
2
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)

5 Spectral Information

5.1 Mass Spectrometry

5.1.1 GC-MS

NIST Number
227270
Library
Main library
Total Peaks
72
m/z Top Peak
120
m/z 2nd Highest
45
m/z 3rd Highest
98
Thumbnail
Thumbnail

7 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
    p-Aminobenzoyl-dl-4-methyl-dl-glutamic acid
    http://www.nist.gov/srd/nist1a.cfm
  2. PubChem
CONTENTS