ChemFOnt: Showing chemical card for 2-(2-Aminopropanoylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CFc000234878)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:06:06 UTC

Chemfont ID

CFc000234878

Molecule Identification

Common Name

2-(2-Aminopropanoylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

Definition

2-(2-Aminopropanoylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review a significant number of articles have been published on 2-(2-Aminopropanoylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(2-Aminopropanoylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate	Generator
2-[(2-Amino-1-hydroxypropylidene)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate	Generator

Chemical Formula

C₁₁H₁₆N₂O₅

Average Molecular Weight

256.258

Monoisotopic Molecular Weight

256.105921623

IUPAC Name

2-(2-aminopropanamido)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

Traditional Name

2-(2-aminopropanamido)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

CC(N)C(=O)NC1(CCC2C(C12)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C11H16N2O5/c1-4(12)8(14)13-11(10(17)18)3-2-5-6(7(5)11)9(15)16/h4-7H,2-3,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)

InChI Key

UPSXYNJDCKOCFD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
Cyclopropanecarboxylic acid
Cyclopropanecarboxylic acid or derivatives
Dicarboxylic acid or derivatives
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Primary aliphatic amine
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Amine
Primary amine
Organonitrogen compound
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	26.7 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-3.7	ChemAxon
logS	-0.98	ALOGPS
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	8.39	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.72 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	58.61 m³·mol⁻¹	ChemAxon
Polarizability	24.63 Å³	ChemAxon
Number of Rings	2	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

HMDB0258684

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35766833

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72751113

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(2-Aminopropanoylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CFc000234878)

MOL for CFc000234878 (2-(2-Aminopropanoylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid)

3D MOL for CFc000234878 (2-(2-Aminopropanoylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid)

3D SDF for CFc000234878 (2-(2-Aminopropanoylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid)

3D-SDF for CFc000234878 (2-(2-Aminopropanoylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid)

PDB for CFc000234878 (2-(2-Aminopropanoylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid)

3D PDB for CFc000234878 (2-(2-Aminopropanoylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid)

SMILES for CFc000234878 (2-(2-Aminopropanoylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid)

INCHI for CFc000234878 (2-(2-Aminopropanoylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid)

Structure for CFc000234878 (2-(2-Aminopropanoylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid)

3D Structure for CFc000234878 (2-(2-Aminopropanoylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid)