ChemFOnt: Showing chemical card for 5-Amino-2-[(2-amino-3-carboxypropanoyl)oxyamino]pentanoic acid (CFc000239941)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:15:25 UTC

Chemfont ID

CFc000239941

Molecule Identification

Common Name

5-Amino-2-[(2-amino-3-carboxypropanoyl)oxyamino]pentanoic acid

Definition

5-amino-2-{[(2-amino-3-carboxypropanoyl)oxy]amino}pentanoic acid belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 5-amino-2-{[(2-amino-3-carboxypropanoyl)oxy]amino}pentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Amino-2-{[(2-amino-3-carboxypropanoyl)oxy]amino}pentanoate	Generator
5-Amino-2-[(2-amino-3-carboxypropanoyl)oxyamino]pentanoate	Generator

Chemical Formula

C₉H₁₇N₃O₆

Average Molecular Weight

263.25

Monoisotopic Molecular Weight

263.111735279

IUPAC Name

5-amino-2-{[(2-amino-3-carboxypropanoyl)oxy]amino}pentanoic acid

Traditional Name

5-amino-2-{[(2-amino-3-carboxypropanoyl)oxy]amino}pentanoic acid

CAS Registry Number

Not Available

SMILES

NCCCC(NOC(=O)C(N)CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C9H17N3O6/c10-3-1-2-6(8(15)16)12-18-9(17)5(11)4-7(13)14/h5-6,12H,1-4,10-11H2,(H,13,14)(H,15,16)

InChI Key

RVWAABGMADGRQJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Aspartic acid and derivatives

Alternative Parents

Substituents

Aspartic acid or derivatives
Tricarboxylic acid or derivatives
Amino acid
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	8.22 g/L	ALOGPS
logP	-4.1	ALOGPS
logP	-6.4	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.12	ChemAxon
pKa (Strongest Basic)	10.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	164.97 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	68.51 m³·mol⁻¹	ChemAxon
Polarizability	25.25 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

HMDB0260425

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91294323

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-Amino-2-[(2-amino-3-carboxypropanoyl)oxyamino]pentanoic acid (CFc000239941)

MOL for CFc000239941 (5-Amino-2-[(2-amino-3-carboxypropanoyl)oxyamino]pentanoic acid)

3D MOL for CFc000239941 (5-Amino-2-[(2-amino-3-carboxypropanoyl)oxyamino]pentanoic acid)

3D SDF for CFc000239941 (5-Amino-2-[(2-amino-3-carboxypropanoyl)oxyamino]pentanoic acid)

3D-SDF for CFc000239941 (5-Amino-2-[(2-amino-3-carboxypropanoyl)oxyamino]pentanoic acid)

PDB for CFc000239941 (5-Amino-2-[(2-amino-3-carboxypropanoyl)oxyamino]pentanoic acid)

3D PDB for CFc000239941 (5-Amino-2-[(2-amino-3-carboxypropanoyl)oxyamino]pentanoic acid)

SMILES for CFc000239941 (5-Amino-2-[(2-amino-3-carboxypropanoyl)oxyamino]pentanoic acid)

INCHI for CFc000239941 (5-Amino-2-[(2-amino-3-carboxypropanoyl)oxyamino]pentanoic acid)

Structure for CFc000239941 (5-Amino-2-[(2-amino-3-carboxypropanoyl)oxyamino]pentanoic acid)

3D Structure for CFc000239941 (5-Amino-2-[(2-amino-3-carboxypropanoyl)oxyamino]pentanoic acid)