ChemFOnt: Showing chemical card for beta-Alanyl-L-arginine (CFc000040881)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:35 UTC

Chemfont ID

CFc000040881

Molecule Identification

Common Name

beta-Alanyl-L-arginine

Definition

This compound belongs to the family of Hybrid Peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-5-{[amino(imino)methyl]amino}-2-[(3-aminopropanoyl)amino]pentanoic acid	ChEBI
BetaAla-arg	ChEBI
(2S)-5-{[amino(imino)methyl]amino}-2-[(3-aminopropanoyl)amino]pentanoate	Generator
b-Alanyl-L-arginine	Generator
Β-alanyl-L-arginine	Generator

Chemical Formula

C₉H₁₉N₅O₃

Average Molecular Weight

245.2789

Monoisotopic Molecular Weight

245.148789499

IUPAC Name

(2S)-2-[(3-amino-1-hydroxypropylidene)amino]-5-carbamimidamidopentanoic acid

Traditional Name

(2S)-2-[(3-amino-1-hydroxypropylidene)amino]-5-carbamimidamidopentanoic acid

CAS Registry Number

None

SMILES

[H][C@@](CCCNC(N)=N)(N=C(O)CCN)C(O)=O

InChI Identifier

InChI=1S/C9H19N5O3/c10-4-3-7(15)14-6(8(16)17)2-1-5-13-9(11)12/h6H,1-5,10H2,(H,14,15)(H,16,17)(H4,11,12,13)/t6-/m0/s1

InChI Key

DLRGFJGVZXSSTP-LURJTMIESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
N-acyl-l-alpha-amino acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Beta amino acid or derivatives
Alpha-amino acid or derivatives
Fatty acid
Amino acid or derivatives
Carboxamide group
Amino acid
Guanidine
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Primary aliphatic amine
Amine
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:28712 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0060441)

Food

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.55 g/L	ALOGPS
logP	-3.8	ALOGPS
logP	-5.4	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.71	ChemAxon
pKa (Strongest Basic)	12.15	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	157.81 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	71.95 m³·mol⁻¹	ChemAxon
Polarizability	25.12 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0060441

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

C05340

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440637

PDB ID

Not Available

ChEBI ID

28712

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for beta-Alanyl-L-arginine (CFc000040881)

MOL for CFc000040881 (beta-Alanyl-L-arginine)

3D MOL for CFc000040881 (beta-Alanyl-L-arginine)

3D SDF for CFc000040881 (beta-Alanyl-L-arginine)

3D-SDF for CFc000040881 (beta-Alanyl-L-arginine)

PDB for CFc000040881 (beta-Alanyl-L-arginine)

3D PDB for CFc000040881 (beta-Alanyl-L-arginine)

SMILES for CFc000040881 (beta-Alanyl-L-arginine)

INCHI for CFc000040881 (beta-Alanyl-L-arginine)

Structure for CFc000040881 (beta-Alanyl-L-arginine)

3D Structure for CFc000040881 (beta-Alanyl-L-arginine)