ChemFOnt: Showing chemical card for 2-Amino-4-phosphonobutyric acid (CFc000224528)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:05 UTC

Chemfont ID

CFc000224528

Molecule Identification

Common Name

2-Amino-4-phosphonobutyric acid

Definition

2-amino-4-phosphonobutanoic acid belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review very few articles have been published on 2-amino-4-phosphonobutanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-phosphonobutanoate	Generator
2-Amino-4-phosphonobutyrate	Generator
Abu(p)	MeSH, HMDB
DL-2-Amino-4-phosphobutanoic acid	MeSH, HMDB
DL-AP4	MeSH, HMDB
L-2-Amino-4-phosphobutyric acid	MeSH, HMDB
L-2-Amino-4-phosphonobutanoic acid	MeSH, HMDB
L-2-Amino-4-phosphonobutyrate	MeSH, HMDB
L-AP4, butyric	MeSH, HMDB
L-APB	MeSH, HMDB

Chemical Formula

C₄H₁₀NO₅P

Average Molecular Weight

183.1

Monoisotopic Molecular Weight

183.029659424

IUPAC Name

2-amino-4-phosphonobutanoic acid

Traditional Name

L-AP4

CAS Registry Number

Not Available

SMILES

NC(CCP(O)(O)=O)C(O)=O

InChI Identifier

InChI=1S/C4H10NO5P/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)

InChI Key

DDOQBQRIEWHWBT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Fatty acid
Organophosphonic acid
Organophosphonic acid derivative
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Primary amine
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a small molecule (CPD-12608 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	33.1 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-3.7	ChemAxon
logS	-0.74	ALOGPS
pKa (Strongest Acidic)	1.62	ChemAxon
pKa (Strongest Basic)	9.57	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	120.85 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	35.95 m³·mol⁻¹	ChemAxon
Polarizability	15.13 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0253869

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2122

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Amino-4-phosphonobutyric acid (CFc000224528)

MOL for CFc000224528 (2-Amino-4-phosphonobutyric acid)

3D MOL for CFc000224528 (2-Amino-4-phosphonobutyric acid)

3D SDF for CFc000224528 (2-Amino-4-phosphonobutyric acid)

3D-SDF for CFc000224528 (2-Amino-4-phosphonobutyric acid)

PDB for CFc000224528 (2-Amino-4-phosphonobutyric acid)

3D PDB for CFc000224528 (2-Amino-4-phosphonobutyric acid)

SMILES for CFc000224528 (2-Amino-4-phosphonobutyric acid)

INCHI for CFc000224528 (2-Amino-4-phosphonobutyric acid)

Structure for CFc000224528 (2-Amino-4-phosphonobutyric acid)

3D Structure for CFc000224528 (2-Amino-4-phosphonobutyric acid)