ChemFOnt: Showing chemical card for 2,7-Diamino-7-iminoheptanoic acid (CFc000225207)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:48:23 UTC

Chemfont ID

CFc000225207

Molecule Identification

Common Name

2,7-Diamino-7-iminoheptanoic acid

Definition

24185-98-6, also known as indospicine, 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 a significant number of articles have been published on 24185-98-6.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Indospicine, (+-)-isomer	MeSH
6-Amidino-2-aminohexanoic acid	MeSH
Indospicine	MeSH
L-Indospicine	ChEMBL, HMDB
2-amino-6-Carbamimidoylhexanoate	Generator, HMDB
2,7-Diamino-7-iminoheptanoate	Generator

Chemical Formula

C₇H₁₅N₃O₂

Average Molecular Weight

173.216

Monoisotopic Molecular Weight

173.116426735

IUPAC Name

2-amino-6-carbamimidoylhexanoic acid

Traditional Name

6-amidino-2-aminohexanoic acid

CAS Registry Number

Not Available

SMILES

NC(CCCCC(N)=N)C(O)=O

InChI Identifier

InChI=1S/C7H15N3O2/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H3,9,10)(H,11,12)

InChI Key

SILQDLDAWPQMEL-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
Medium-chain fatty acid
Amino fatty acid
Fatty acyl
Fatty acid
Amino acid
Amidine
Carboxylic acid amidine
Carboxylic acid
Carboximidamide
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Primary amine
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
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	1.67 g/L	ALOGPS
logP	-3.5	ALOGPS
logP	-2.4	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.53	ChemAxon
pKa (Strongest Basic)	12.88	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	113.19 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	54.91 m³·mol⁻¹	ChemAxon
Polarizability	18.56 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

HMDB0253480

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3677221

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4479245

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,7-Diamino-7-iminoheptanoic acid (CFc000225207)

MOL for CFc000225207 (2,7-Diamino-7-iminoheptanoic acid)

3D MOL for CFc000225207 (2,7-Diamino-7-iminoheptanoic acid)

3D SDF for CFc000225207 (2,7-Diamino-7-iminoheptanoic acid)

3D-SDF for CFc000225207 (2,7-Diamino-7-iminoheptanoic acid)

PDB for CFc000225207 (2,7-Diamino-7-iminoheptanoic acid)

3D PDB for CFc000225207 (2,7-Diamino-7-iminoheptanoic acid)

SMILES for CFc000225207 (2,7-Diamino-7-iminoheptanoic acid)

INCHI for CFc000225207 (2,7-Diamino-7-iminoheptanoic acid)

Structure for CFc000225207 (2,7-Diamino-7-iminoheptanoic acid)

3D Structure for CFc000225207 (2,7-Diamino-7-iminoheptanoic acid)