ChemFOnt: Showing chemical card for 2,5-diamino-3-hydroxy-N-(2-sulfoethyl)pentanimidic acid (CFc000142981)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:20:05 UTC

Chemfont ID

CFc000142981

Molecule Identification

Common Name

2,5-diamino-3-hydroxy-N-(2-sulfoethyl)pentanimidic acid

Definition

2,5-diamino-3-hydroxy-N-(2-sulfoethyl)pentanimidic acid belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). Based on a literature review a significant number of articles have been published on 2,5-diamino-3-hydroxy-N-(2-sulfoethyl)pentanimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,5-Diamino-3-hydroxy-N-(2-sulfoethyl)pentanimidate	Generator
2,5-Diamino-3-hydroxy-N-(2-sulphoethyl)pentanimidate	Generator
2,5-Diamino-3-hydroxy-N-(2-sulphoethyl)pentanimidic acid	Generator

Chemical Formula

C₇H₁₇N₃O₅S

Average Molecular Weight

255.29

Monoisotopic Molecular Weight

255.088891833

IUPAC Name

2,5-diamino-3-hydroxy-N-(2-sulfoethyl)pentanimidic acid

Traditional Name

2,5-diamino-3-hydroxy-N-(2-sulfoethyl)pentanimidic acid

CAS Registry Number

Not Available

SMILES

NCCC(O)C(N)C(O)=NCCS(O)(=O)=O

InChI Identifier

InChI=1S/C7H17N3O5S/c8-2-1-5(11)6(9)7(12)10-3-4-16(13,14)15/h5-6,11H,1-4,8-9H2,(H,10,12)(H,13,14,15)

InChI Key

XEXRSUWMLBGXNY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonic acids

Alternative Parents

Substituents

1,3-aminoalcohol
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organopnictogen compound
Organic oxygen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Alcohol
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	14 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-8.9	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	9.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	159.23 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	56.45 m³·mol⁻¹	ChemAxon
Polarizability	24.13 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

HMDB0162573

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,5-diamino-3-hydroxy-N-(2-sulfoethyl)pentanimidic acid (CFc000142981)

MOL for CFc000142981 (2,5-diamino-3-hydroxy-N-(2-sulfoethyl)pentanimidic acid)

3D MOL for CFc000142981 (2,5-diamino-3-hydroxy-N-(2-sulfoethyl)pentanimidic acid)

3D SDF for CFc000142981 (2,5-diamino-3-hydroxy-N-(2-sulfoethyl)pentanimidic acid)

3D-SDF for CFc000142981 (2,5-diamino-3-hydroxy-N-(2-sulfoethyl)pentanimidic acid)

PDB for CFc000142981 (2,5-diamino-3-hydroxy-N-(2-sulfoethyl)pentanimidic acid)

3D PDB for CFc000142981 (2,5-diamino-3-hydroxy-N-(2-sulfoethyl)pentanimidic acid)

SMILES for CFc000142981 (2,5-diamino-3-hydroxy-N-(2-sulfoethyl)pentanimidic acid)

INCHI for CFc000142981 (2,5-diamino-3-hydroxy-N-(2-sulfoethyl)pentanimidic acid)

Structure for CFc000142981 (2,5-diamino-3-hydroxy-N-(2-sulfoethyl)pentanimidic acid)

3D Structure for CFc000142981 (2,5-diamino-3-hydroxy-N-(2-sulfoethyl)pentanimidic acid)