1-[N-4'-Nitrobenzyl-N-4'-carboxybutylamino]methylphosphonic acid
PubChem CID
445651
Structure
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.
Chemical Structure Depiction
5-[(4-nitrophenyl)methyl-(phosphonomethyl)amino]pentanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
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)
RWVBLRUMXIXUAR-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
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)
C13H19N2O7P
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 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
- AAH
- 1kel
- 1fl6
- Epitope ID:161567
- SCHEMBL23752291
- DB07329
- PD005340
- NS00068846
- Q27096557
Property Name
Property Value
Reference
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)
Pharmaceuticals -> Listed in ZINC15
S55 | ZINC15PHARMA | Pharmaceuticals from ZINC15 | DOI:10.5281/zenodo.3247749
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=RWVBLRUMXIXUAR-UHFFFAOYSA-N
- ChEBI5-[(4-nitrobenzyl)(phosphonomethyl)amino]valeric acidhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40413
- DrugBankLICENSECreative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode)https://www.drugbank.ca/legal/terms_of_use1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACIDhttps://www.drugbank.ca/drugs/DB07329
- Metabolomics Workbench5-[(4-nitrobenzyl)(phosphonomethyl)amino]valeric acidhttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=56376
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/5-{[(4-nitrophenyl)methyl](phosphonomethyl)amino}pentanoic acidNORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- Protein Data Bank in Europe (PDBe)
- RCSB Protein Data Bank (RCSB PDB)LICENSEData 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
- Wikidata1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACIDhttps://www.wikidata.org/wiki/Q27096557
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 459489564https://pubchem.ncbi.nlm.nih.gov/substance/459489564
CONTENTS