ChemFOnt: Showing chemical card for (1S,2S,3S,4R)-3-(1-Acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid (CFc000222697)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:43:43 UTC

Chemfont ID

CFc000222697

Molecule Identification

Common Name

(1S,2S,3S,4R)-3-(1-Acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid

Definition

(1S,2S,3S,4R)-3-(1-Acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid, also known as 4-carbamimidamido-3-{2-ethyl-1-[(1-hydroxyethylidene)amino]butyl}-2-hydroxycyclopentane-1-carboxylate, belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Based on a literature review very few articles have been published on (1S,2S,3S,4R)-3-(1-Acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(1S,2S,3S,4R)-3-(1-Acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate	Generator
4-Carbamimidamido-3-{2-ethyl-1-[(1-hydroxyethylidene)amino]butyl}-2-hydroxycyclopentane-1-carboxylate	HMDB

Chemical Formula

C₁₅H₂₈N₄O₄

Average Molecular Weight

328.413

Monoisotopic Molecular Weight

328.211055398

IUPAC Name

4-[(diaminomethylidene)amino]-3-(1-acetamido-2-ethylbutyl)-2-hydroxycyclopentane-1-carboxylic acid

Traditional Name

4-[(diaminomethylidene)amino]-3-(1-acetamido-2-ethylbutyl)-2-hydroxycyclopentane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCC(CC)C(NC(C)=O)C1C(O)C(CC1N=C(N)N)C(O)=O

InChI Identifier

InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)

InChI Key

XRQDFNLINLXZLB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Gamma amino acids and derivatives

Alternative Parents

Substituents

Gamma amino acid or derivatives
Beta-hydroxy acid
Cyclopentanol
Hydroxy acid
Cyclic alcohol
Acetamide
Carboxamide group
Guanidine
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboximidamide
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic 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	0.7 g/L	ALOGPS
logP	-0.22	ALOGPS
logP	-2.2	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	4.18	ChemAxon
pKa (Strongest Basic)	11.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	151.03 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	84.17 m³·mol⁻¹	ChemAxon
Polarizability	34.92 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

HMDB0242447

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2706937

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3465281

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (1S,2S,3S,4R)-3-(1-Acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid (CFc000222697)

MOL for CFc000222697 ((1S,2S,3S,4R)-3-(1-Acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid)

3D MOL for CFc000222697 ((1S,2S,3S,4R)-3-(1-Acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid)

3D SDF for CFc000222697 ((1S,2S,3S,4R)-3-(1-Acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid)

3D-SDF for CFc000222697 ((1S,2S,3S,4R)-3-(1-Acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid)

PDB for CFc000222697 ((1S,2S,3S,4R)-3-(1-Acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid)

3D PDB for CFc000222697 ((1S,2S,3S,4R)-3-(1-Acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid)

SMILES for CFc000222697 ((1S,2S,3S,4R)-3-(1-Acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid)

INCHI for CFc000222697 ((1S,2S,3S,4R)-3-(1-Acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid)

Structure for CFc000222697 ((1S,2S,3S,4R)-3-(1-Acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid)

3D Structure for CFc000222697 ((1S,2S,3S,4R)-3-(1-Acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid)