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1-[N-4'-Nitrobenzyl-N-4'-carboxybutylamino]methylphosphonic acid

PubChem CID
445651
Structure
1-[N-4'-Nitrobenzyl-N-4'-carboxybutylamino]methylphosphonic acid_small.png
1-[N-4'-Nitrobenzyl-N-4'-carboxybutylamino]methylphosphonic acid_3D_Structure.png
Molecular Formula
Synonyms
  • 1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID
  • 5-[(4-nitrophenyl)methyl-(phosphonomethyl)amino]pentanoic acid
  • CHEBI:40413
  • 5-[(4-nitrobenzyl)(phosphonomethyl)amino]pentanoic acid
  • 5-[(4-nitrobenzyl)(phosphonomethyl)amino]valeric acid
Molecular Weight
346.27 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-06-24
  • Modify:
    2025-01-18
Description
5-[(4-nitrobenzyl)(phosphonomethyl)amino]valeric acid is a C-nitro compound that is the N-(4-nitrobenzyl),N-phosphonomethyl derivative of 5-aminovaleric acid. It has a role as an epitope. It is a C-nitro compound, a monocarboxylic acid and a member of phosphonic acids. It is functionally related to a valeric acid.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-[N-4'-Nitrobenzyl-N-4'-carboxybutylamino]methylphosphonic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[(4-nitrophenyl)methyl-(phosphonomethyl)amino]pentanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C13H19N2O7P/c16-13(17)3-1-2-8-14(10-23(20,21)22)9-11-4-6-12(7-5-11)15(18)19/h4-7H,1-3,8-10H2,(H,16,17)(H2,20,21,22)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

RWVBLRUMXIXUAR-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1=CC(=CC=C1CN(CCCCC(=O)O)CP(=O)(O)O)[N+](=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C13H19N2O7P
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 DrugBank ID

2.3.3 Metabolomics Workbench ID

2.3.4 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
346.27 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-2.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
346.09298795 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
346.09298795 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
144 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
440
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
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 2021.10.14)

3.2 Chemical Classes

3.2.1 Drugs

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

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 Chemical Co-Occurrences in Literature

6.3 Chemical-Gene Co-Occurrences in Literature

6.4 Chemical-Disease Co-Occurrences in Literature

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

8 Interactions and Pathways

8.1 Protein Bound 3D Structures

8.1.1 Ligands from Protein Bound 3D Structures

PDBe Ligand Code
PDBe Structure Code
PDBe Conformer

8.2 Chemical-Target Interactions

9 Biological Test Results

9.1 BioAssay Results

10 Classification

10.1 ChEBI Ontology

10.2 NORMAN Suspect List Exchange Classification

10.3 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. ChEBI
    5-[(4-nitrobenzyl)(phosphonomethyl)amino]valeric acid
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40413
  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
    1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID
    https://www.drugbank.ca/drugs/DB07329
  3. Metabolomics Workbench
    5-[(4-nitrobenzyl)(phosphonomethyl)amino]valeric acid
    https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=56376
  4. 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/
    5-{[(4-nitrophenyl)methyl](phosphonomethyl)amino}pentanoic acid
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  5. Protein Data Bank in Europe (PDBe)
  6. 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
  7. Wikidata
    1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID
    https://www.wikidata.org/wiki/Q27096557
  8. PubChem
  9. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  10. PATENTSCOPE (WIPO)
CONTENTS