ChemFOnt: Showing chemical card for (2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid (CFc000237231)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:25 UTC

Chemfont ID

CFc000237231

Molecule Identification

Common Name

(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid

Definition

5-carbamimidamido-2-[(2-{[hydroxy(phenyl)methylidene]amino}ethyl)amino]pentanoic acid 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 5-carbamimidamido-2-[(2-{[hydroxy(phenyl)methylidene]amino}ethyl)amino]pentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Carbamimidamido-2-[(2-{[hydroxy(phenyl)methylidene]amino}ethyl)amino]pentanoate	Generator
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoate	Generator

Chemical Formula

C₁₅H₂₃N₅O₃

Average Molecular Weight

321.381

Monoisotopic Molecular Weight

321.180089621

IUPAC Name

5-[(diaminomethylidene)amino]-2-{[2-(phenylformamido)ethyl]amino}pentanoic acid

Traditional Name

5-[(diaminomethylidene)amino]-2-{[2-(phenylformamido)ethyl]amino}pentanoic acid

CAS Registry Number

Not Available

SMILES

NC(N)=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C15H23N5O3/c16-15(17)20-8-4-7-12(14(22)23)18-9-10-19-13(21)11-5-2-1-3-6-11/h1-3,5-6,12,18H,4,7-10H2,(H,19,21)(H,22,23)(H4,16,17,20)

InChI Key

MBLBNYZSCFZQHW-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
Monocyclic benzene moiety
Benzenoid
Guanidine
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Secondary amine
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic oxide
Imine
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.13 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	1.61	ChemAxon
pKa (Strongest Basic)	11.73	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	142.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	86.47 m³·mol⁻¹	ChemAxon
Polarizability	34.94 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

HMDB0257707

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13565795

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 (2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid (CFc000237231)

MOL for CFc000237231 ((2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid)

3D MOL for CFc000237231 ((2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid)

3D SDF for CFc000237231 ((2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid)

3D-SDF for CFc000237231 ((2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid)

PDB for CFc000237231 ((2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid)

3D PDB for CFc000237231 ((2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid)

SMILES for CFc000237231 ((2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid)

INCHI for CFc000237231 ((2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid)

Structure for CFc000237231 ((2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid)

3D Structure for CFc000237231 ((2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid)