ChemFOnt: Showing chemical card for 2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-4-methylpentanoic acid (CFc000152777)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:36:44 UTC

Chemfont ID

CFc000152777

Molecule Identification

Common Name

2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-4-methylpentanoic acid

Definition

L-prolyl-L-leucine, also known as Z-pro-D-leu, 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 small amount of articles have been published on L-prolyl-L-leucine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Z-Pro-D-leu	HMDB
Prolylleucine, (D-leu-D-pro)-isomer	HMDB
Prolylleucine, (L-leu-D-pro)-isomer	HMDB
Prolylleucine, (L-leu-L-pro)-isomer	HMDB
Prolylleucine	HMDB

Chemical Formula

C₁₁H₂₀N₂O₃

Average Molecular Weight

228.292

Monoisotopic Molecular Weight

228.147392512

IUPAC Name

2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-4-methylpentanoic acid

Traditional Name

2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-4-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(N=C(O)C1CCCN1)C(O)=O

InChI Identifier

InChI=1S/C11H20N2O3/c1-7(2)6-9(11(15)16)13-10(14)8-4-3-5-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)

InChI Key

ZKQOUHVVXABNDG-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
Leucine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Branched fatty acid
Methyl-branched fatty acid
Heterocyclic fatty acid
Fatty acid
Fatty acyl
Pyrrolidine
Carboxamide group
Amino acid or derivatives
Secondary carboxylic acid amide
Amino acid
Carboxylic acid
Secondary aliphatic amine
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Secondary amine
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Amine
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen 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	1.73 g/L	ALOGPS
logP	-0.86	ALOGPS
logP	-1.2	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	9.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	81.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	59.56 m³·mol⁻¹	ChemAxon
Polarizability	24.8 Å³	ChemAxon
Number of Rings	1	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

HMDB0253028

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2766691

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3527720

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-4-methylpentanoic acid (CFc000152777)

MOL for CFc000152777 (2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-4-methylpentanoic acid)

3D MOL for CFc000152777 (2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-4-methylpentanoic acid)

3D SDF for CFc000152777 (2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-4-methylpentanoic acid)

3D-SDF for CFc000152777 (2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-4-methylpentanoic acid)

PDB for CFc000152777 (2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-4-methylpentanoic acid)

3D PDB for CFc000152777 (2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-4-methylpentanoic acid)

SMILES for CFc000152777 (2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-4-methylpentanoic acid)

INCHI for CFc000152777 (2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-4-methylpentanoic acid)

Structure for CFc000152777 (2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-4-methylpentanoic acid)

3D Structure for CFc000152777 (2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-4-methylpentanoic acid)