ChemFOnt: Showing chemical card for 5-carbamimidamido-2-(sulfooxy)pentanoic acid (CFc000167178)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 00:00:57 UTC

Chemfont ID

CFc000167178

Molecule Identification

Common Name

5-carbamimidamido-2-(sulfooxy)pentanoic acid

Definition

5-carbamimidamido-2-(sulfooxy)pentanoic acid belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom. Based on a literature review very few articles have been published on 5-carbamimidamido-2-(sulfooxy)pentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Carbamimidamido-2-(sulfooxy)pentanoate	Generator
5-Carbamimidamido-2-(sulphooxy)pentanoate	Generator
5-Carbamimidamido-2-(sulphooxy)pentanoic acid	Generator

Chemical Formula

C₆H₁₃N₃O₆S

Average Molecular Weight

255.25

Monoisotopic Molecular Weight

255.052506325

IUPAC Name

5-carbamimidamido-2-(sulfooxy)pentanoic acid

Traditional Name

5-carbamimidamido-2-(sulfooxy)pentanoic acid

CAS Registry Number

Not Available

SMILES

NC(=N)NCCCC(OS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C6H13N3O6S/c7-6(8)9-3-1-2-4(5(10)11)15-16(12,13)14/h4H,1-3H2,(H,10,11)(H4,7,8,9)(H,12,13,14)

InChI Key

WVGQNBSKJBISLX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Delta amino acids and derivatives

Alternative Parents

Substituents

Delta amino acid or derivatives
Sulfated fatty acid
Monosaccharide
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Fatty acid
Fatty acyl
Organic sulfuric acid or derivatives
Guanidine
Carboximidamide
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Imine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
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	2.55 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-1.7	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	12.06	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.8 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	62.26 m³·mol⁻¹	ChemAxon
Polarizability	22.58 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

HMDB0186911

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 5-carbamimidamido-2-(sulfooxy)pentanoic acid (CFc000167178)

MOL for CFc000167178 (5-carbamimidamido-2-(sulfooxy)pentanoic acid)

3D MOL for CFc000167178 (5-carbamimidamido-2-(sulfooxy)pentanoic acid)

3D SDF for CFc000167178 (5-carbamimidamido-2-(sulfooxy)pentanoic acid)

3D-SDF for CFc000167178 (5-carbamimidamido-2-(sulfooxy)pentanoic acid)

PDB for CFc000167178 (5-carbamimidamido-2-(sulfooxy)pentanoic acid)

3D PDB for CFc000167178 (5-carbamimidamido-2-(sulfooxy)pentanoic acid)

SMILES for CFc000167178 (5-carbamimidamido-2-(sulfooxy)pentanoic acid)

INCHI for CFc000167178 (5-carbamimidamido-2-(sulfooxy)pentanoic acid)

Structure for CFc000167178 (5-carbamimidamido-2-(sulfooxy)pentanoic acid)

3D Structure for CFc000167178 (5-carbamimidamido-2-(sulfooxy)pentanoic acid)