ChemFOnt: Showing chemical card for 5-Amino-1-[carboxy(methyl)amino]pentane-1,1,2,2,3,3,4,4,5-nonacarboxylic acid (CFc000239896)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:15:20 UTC

Chemfont ID

CFc000239896

Molecule Identification

Common Name

5-Amino-1-[carboxy(methyl)amino]pentane-1,1,2,2,3,3,4,4,5-nonacarboxylic acid

Definition

1-amino-5-[carboxy(methyl)amino]pentane-1,2,2,3,3,4,4,5,5-nonacarboxylic 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 1-amino-5-[carboxy(methyl)amino]pentane-1,2,2,3,3,4,4,5,5-nonacarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Amino-5-[carboxy(methyl)amino]pentane-1,2,2,3,3,4,4,5,5-nonacarboxylate	Generator
5-Amino-1-[carboxy(methyl)amino]pentane-1,1,2,2,3,3,4,4,5-nonacarboxylate	Generator

Chemical Formula

C₁₆H₁₆N₂O₂₀

Average Molecular Weight

556.298

Monoisotopic Molecular Weight

556.029640923

IUPAC Name

1-amino-5-[carboxy(methyl)amino]pentane-1,2,2,3,3,4,4,5,5-nonacarboxylic acid

Traditional Name

1-amino-5-[carboxy(methyl)amino]pentane-1,2,2,3,3,4,4,5,5-nonacarboxylic acid

CAS Registry Number

Not Available

SMILES

CN(C(O)=O)C(C(O)=O)(C(O)=O)C(C(O)=O)(C(O)=O)C(C(O)=O)(C(O)=O)C(C(N)C(O)=O)(C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C16H16N2O20/c1-18(12(37)38)16(10(33)34,11(35)36)15(8(29)30,9(31)32)14(6(25)26,7(27)28)13(4(21)22,5(23)24)2(17)3(19)20/h2H,17H2,1H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)

InChI Key

KLZLEXIXVMJJSP-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
Amino fatty acid
Fatty acyl
Carbamic acid
Amino acid
Carbamic acid derivative
Carboxylic acid
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	0.062 g/L	ALOGPS
logP	0.58	ALOGPS
logP	-3.4	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	1.8	ChemAxon
Physiological Charge	-9	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	402.26 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	98.1 m³·mol⁻¹	ChemAxon
Polarizability	41.13 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0260380

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

54001566

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-Amino-1-[carboxy(methyl)amino]pentane-1,1,2,2,3,3,4,4,5-nonacarboxylic acid (CFc000239896)

MOL for CFc000239896 (5-Amino-1-[carboxy(methyl)amino]pentane-1,1,2,2,3,3,4,4,5-nonacarboxylic acid)

3D MOL for CFc000239896 (5-Amino-1-[carboxy(methyl)amino]pentane-1,1,2,2,3,3,4,4,5-nonacarboxylic acid)

3D SDF for CFc000239896 (5-Amino-1-[carboxy(methyl)amino]pentane-1,1,2,2,3,3,4,4,5-nonacarboxylic acid)

3D-SDF for CFc000239896 (5-Amino-1-[carboxy(methyl)amino]pentane-1,1,2,2,3,3,4,4,5-nonacarboxylic acid)

PDB for CFc000239896 (5-Amino-1-[carboxy(methyl)amino]pentane-1,1,2,2,3,3,4,4,5-nonacarboxylic acid)

3D PDB for CFc000239896 (5-Amino-1-[carboxy(methyl)amino]pentane-1,1,2,2,3,3,4,4,5-nonacarboxylic acid)

SMILES for CFc000239896 (5-Amino-1-[carboxy(methyl)amino]pentane-1,1,2,2,3,3,4,4,5-nonacarboxylic acid)

INCHI for CFc000239896 (5-Amino-1-[carboxy(methyl)amino]pentane-1,1,2,2,3,3,4,4,5-nonacarboxylic acid)

Structure for CFc000239896 (5-Amino-1-[carboxy(methyl)amino]pentane-1,1,2,2,3,3,4,4,5-nonacarboxylic acid)

3D Structure for CFc000239896 (5-Amino-1-[carboxy(methyl)amino]pentane-1,1,2,2,3,3,4,4,5-nonacarboxylic acid)