ChemFOnt: Showing chemical card for 1-{2-amino-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-oxobutanoyl}pyrrolidine-2-carboxylic acid (CFc000163700)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:54:47 UTC

Chemfont ID

CFc000163700

Molecule Identification

Common Name

1-{2-amino-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-oxobutanoyl}pyrrolidine-2-carboxylic acid

Definition

1-{2-amino-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-oxobutanoyl}pyrrolidine-2-carboxylic 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 very few articles have been published on 1-{2-amino-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-oxobutanoyl}pyrrolidine-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-{2-amino-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-oxobutanoyl}pyrrolidine-2-carboxylate	Generator

Chemical Formula

C₁₅H₂₂N₂O₁₁

Average Molecular Weight

406.344

Monoisotopic Molecular Weight

406.122359536

IUPAC Name

1-{2-amino-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-oxobutanoyl}pyrrolidine-2-carboxylic acid

Traditional Name

1-{2-amino-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-oxobutanoyl}pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC(CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C(=O)N1CCCC1C(O)=O

InChI Identifier

InChI=1S/C15H22N2O11/c16-5(12(22)17-3-1-2-6(17)13(23)24)4-7(18)27-15-10(21)8(19)9(20)11(28-15)14(25)26/h5-6,8-11,15,19-21H,1-4,16H2,(H,23,24)(H,25,26)

InChI Key

XHJWDKOMEIVEDY-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
1-o-glucuronide
O-glucuronide
Proline or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Glucuronic acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Beta-hydroxy acid
Fatty acid ester
Monosaccharide
Pyran
Hydroxy acid
Oxane
Fatty acyl
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Carboxylic acid ester
Carboxamide group
Secondary alcohol
Amino acid
Acetal
Oxacycle
Carboxylic acid
Azacycle
Organoheterocyclic compound
Polyol
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary amine
Primary aliphatic amine
Amine
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	37.5 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-6	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	2.71	ChemAxon
pKa (Strongest Basic)	7.51	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	217.15 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	83.82 m³·mol⁻¹	ChemAxon
Polarizability	36.77 Å³	ChemAxon
Number of Rings	2	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

HMDB0183342

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 1-{2-amino-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-oxobutanoyl}pyrrolidine-2-carboxylic acid (CFc000163700)

MOL for CFc000163700 (1-{2-amino-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-oxobutanoyl}pyrrolidine-2-carboxylic acid)

3D MOL for CFc000163700 (1-{2-amino-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-oxobutanoyl}pyrrolidine-2-carboxylic acid)

3D SDF for CFc000163700 (1-{2-amino-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-oxobutanoyl}pyrrolidine-2-carboxylic acid)

3D-SDF for CFc000163700 (1-{2-amino-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-oxobutanoyl}pyrrolidine-2-carboxylic acid)

PDB for CFc000163700 (1-{2-amino-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-oxobutanoyl}pyrrolidine-2-carboxylic acid)

3D PDB for CFc000163700 (1-{2-amino-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-oxobutanoyl}pyrrolidine-2-carboxylic acid)

SMILES for CFc000163700 (1-{2-amino-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-oxobutanoyl}pyrrolidine-2-carboxylic acid)

INCHI for CFc000163700 (1-{2-amino-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-oxobutanoyl}pyrrolidine-2-carboxylic acid)

Structure for CFc000163700 (1-{2-amino-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-oxobutanoyl}pyrrolidine-2-carboxylic acid)

3D Structure for CFc000163700 (1-{2-amino-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-oxobutanoyl}pyrrolidine-2-carboxylic acid)