ChemFOnt: Showing chemical card for (2S)-2-Amino-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxypropanoic acid (CFc000237369)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:40 UTC

Chemfont ID

CFc000237369

Molecule Identification

Common Name

(2S)-2-Amino-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxypropanoic acid

Definition

(2S)-2-Amino-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxypropanoic acid, also known as 2-amino-3-[(2-amino-5-carbamimidamidopentanoyl)oxy]propanoate, belongs to the class of organic compounds known as arginine and derivatives. Arginine and derivatives are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on (2S)-2-Amino-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxypropanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-Amino-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxypropanoate	Generator
2-Amino-3-[(2-amino-5-carbamimidamidopentanoyl)oxy]propanoate	HMDB

Chemical Formula

C₉H₁₉N₅O₄

Average Molecular Weight

261.282

Monoisotopic Molecular Weight

261.143704112

IUPAC Name

2-amino-3-({2-amino-5-[(diaminomethylidene)amino]pentanoyl}oxy)propanoic acid

Traditional Name

2-amino-3-({2-amino-5-[(diaminomethylidene)amino]pentanoyl}oxy)propanoic acid

CAS Registry Number

Not Available

SMILES

NC(CCCN=C(N)N)C(=O)OCC(N)C(O)=O

InChI Identifier

InChI=1S/C9H19N5O4/c10-5(2-1-3-14-9(12)13)8(17)18-4-6(11)7(15)16/h5-6H,1-4,10-11H2,(H,15,16)(H4,12,13,14)

InChI Key

WVJYMQMPIZUASP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as arginine and derivatives. Arginine and derivatives are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Arginine and derivatives

Alternative Parents

Substituents

Arginine or derivatives
Alpha-amino acid ester
Alpha-amino acid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Carboxylic acid ester
Amino acid
Guanidine
Carboxylic acid
Carboximidamide
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Imine
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Carbonyl group
Amine
Primary amine
Hydrocarbon derivative
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	6.85 g/L	ALOGPS
logP	-3.8	ALOGPS
logP	-4.2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	2	ChemAxon
pKa (Strongest Basic)	11.67	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	180.04 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	62.18 m³·mol⁻¹	ChemAxon
Polarizability	26.41 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

HMDB0257845

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

76127557

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-2-Amino-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxypropanoic acid (CFc000237369)

MOL for CFc000237369 ((2S)-2-Amino-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxypropanoic acid)

3D MOL for CFc000237369 ((2S)-2-Amino-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxypropanoic acid)

3D SDF for CFc000237369 ((2S)-2-Amino-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxypropanoic acid)

3D-SDF for CFc000237369 ((2S)-2-Amino-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxypropanoic acid)

PDB for CFc000237369 ((2S)-2-Amino-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxypropanoic acid)

3D PDB for CFc000237369 ((2S)-2-Amino-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxypropanoic acid)

SMILES for CFc000237369 ((2S)-2-Amino-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxypropanoic acid)

INCHI for CFc000237369 ((2S)-2-Amino-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxypropanoic acid)

Structure for CFc000237369 ((2S)-2-Amino-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxypropanoic acid)

3D Structure for CFc000237369 ((2S)-2-Amino-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxypropanoic acid)