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Phenyl [1-(N-succinylamino)pentyl]phosphonate

PubChem CID
444107
Structure
Phenyl [1-(N-succinylamino)pentyl]phosphonate_small.png
Phenyl [1-(N-succinylamino)pentyl]phosphonate_3D_Structure.png
Molecular Formula
Synonyms
  • phenyl[1-(n-succinylamino)pentyl]phosphonate
  • CHEBI:43012
  • phenyl [1-(N-succinylamino)pentyl]phosphonate
  • 4-({(1R)-1-[(R)-hydroxy(phenoxy)phosphoryl]pentyl}amino)-4-oxobutanoic acid
  • 4-[[(1R)-1-[hydroxy(phenoxy)phosphoryl]pentyl]amino]-4-oxobutanoic acid
Molecular Weight
343.31 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-06-24
  • Modify:
    2025-01-25
Description
Phenyl [1-(N-succinylamino)pentyl]phosphonate is a dicarboxylic acid monoamide that is a hapten and transition state analogue containing phenylphosphonate and succinoylamino moieties. It has a role as a hapten. It is an organic phosphonate and a dicarboxylic acid monoamide. It is functionally related to a succinic acid.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Phenyl [1-(N-succinylamino)pentyl]phosphonate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[[(1R)-1-[hydroxy(phenoxy)phosphoryl]pentyl]amino]-4-oxobutanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C15H22NO6P/c1-2-3-9-14(16-13(17)10-11-15(18)19)23(20,21)22-12-7-5-4-6-8-12/h4-8,14H,2-3,9-11H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t14-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

FJQWWGCHPFSERW-CQSZACIVSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CCCC[C@H](NC(=O)CCC(=O)O)P(=O)(O)OC1=CC=CC=C1
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C15H22NO6P
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 DrugBank ID

2.3.3 Lipid Maps ID (LM_ID)

2.3.4 Metabolomics Workbench ID

2.3.5 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
343.31 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
343.11847442 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
343.11847442 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
113 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
436
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
1
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 2021.05.07)

3.2 Chemical Classes

3.2.1 Drugs

Pharmaceuticals -> Listed in ZINC15
S55 | ZINC15PHARMA | Pharmaceuticals from ZINC15 | DOI:10.5281/zenodo.3247749

3.2.2 Lipids

Fatty Acyls [FA] -> Fatty amides [FA08] -> N-acyl amines [FA0802]

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 Chemical Co-Occurrences in Literature

6.3 Chemical-Gene Co-Occurrences in Literature

7 Interactions and Pathways

7.1 Protein Bound 3D Structures

7.1.1 Ligands from Protein Bound 3D Structures

PDBe Ligand Code
PDBe Structure Code
PDBe Conformer

7.2 Chemical-Target Interactions

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 ChEBI Ontology

9.2 LIPID MAPS Classification

9.3 NORMAN Suspect List Exchange Classification

9.4 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. ChEBI
    Phenyl [1-(N-succinylamino)pentyl]phosphonate
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43012
  2. DrugBank
    LICENSE
    Creative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode)
    https://www.drugbank.ca/legal/terms_of_use
    PHENYL[1-(N-SUCCINYLAMINO)PENTYL]PHOSPHONATE
    https://www.drugbank.ca/drugs/DB07893
  3. LIPID MAPS
    phenyl [1-(N-succinylamino)pentyl]phosphonate
    https://lipidmaps.org/databases/lmsd/LMFA08020199
    Lipid Classification
    https://www.lipidmaps.org/
  4. Metabolomics Workbench
  5. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    Phenyl[1-(n-succinylamino)pentyl]phosphote
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  6. Protein Data Bank in Europe (PDBe)
  7. RCSB Protein Data Bank (RCSB PDB)
    LICENSE
    Data files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data.
    https://www.rcsb.org/pages/policies
  8. Wikidata
    PHENYL[1-(N-SUCCINYLAMINO)PENTYL]PHOSPHONATE
    https://www.wikidata.org/wiki/Q27097102
  9. PubChem
  10. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS