ChemFOnt: Showing chemical card for (3S)-4-[[(1S)-1-Carboxy-2-phenylethyl]amino]-3-[8-(diaminomethylideneamino)octanoylamino]-4-oxobutanoic acid (CFc000237058)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:06 UTC

Chemfont ID

CFc000237058

Molecule Identification

Common Name

(3S)-4-[[(1S)-1-Carboxy-2-phenylethyl]amino]-3-[8-(diaminomethylideneamino)octanoylamino]-4-oxobutanoic acid

Definition

(3S)-4-[[(1S)-1-Carboxy-2-phenylethyl]amino]-3-[8-(diaminomethylideneamino)octanoylamino]-4-oxobutanoic acid, also known as 3-[(8-carbamimidamido-1-hydroxyoctylidene)amino]-3-[(1-carboxy-2-phenylethyl)-C-hydroxycarbonimidoyl]propanoate, 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 very few articles have been published on (3S)-4-[[(1S)-1-Carboxy-2-phenylethyl]amino]-3-[8-(diaminomethylideneamino)octanoylamino]-4-oxobutanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3S)-4-[[(1S)-1-Carboxy-2-phenylethyl]amino]-3-[8-(diaminomethylideneamino)octanoylamino]-4-oxobutanoate	Generator
3-[(8-Carbamimidamido-1-hydroxyoctylidene)amino]-3-[(1-carboxy-2-phenylethyl)-C-hydroxycarbonimidoyl]propanoate	HMDB

Chemical Formula

C₂₂H₃₃N₅O₆

Average Molecular Weight

463.535

Monoisotopic Molecular Weight

463.243083803

IUPAC Name

3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-{8-[(diaminomethylidene)amino]octanamido}propanoic acid

Traditional Name

3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-{8-[(diaminomethylidene)amino]octanamido}propanoic acid

CAS Registry Number

Not Available

SMILES

NC(N)=NCCCCCCCC(=O)NC(CC(O)=O)C(=O)NC(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C22H33N5O6/c23-22(24)25-12-8-3-1-2-7-11-18(28)26-16(14-19(29)30)20(31)27-17(21(32)33)13-15-9-5-4-6-10-15/h4-6,9-10,16-17H,1-3,7-8,11-14H2,(H,26,28)(H,27,31)(H,29,30)(H,32,33)(H4,23,24,25)

InChI Key

PLSJXKVBQIPFJY-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
Phenylalanine or derivatives
Aspartic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
3-phenylpropanoic-acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acyl-amine
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Fatty amide
Secondary carboxylic acid amide
Guanidine
Carboxamide group
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Carboximidamide
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	0.032 g/L	ALOGPS
logP	0.39	ALOGPS
logP	-1.2	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	11.67	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	197.2 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	119.53 m³·mol⁻¹	ChemAxon
Polarizability	49.55 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0257534

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8202972

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10027401

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (3S)-4-[[(1S)-1-Carboxy-2-phenylethyl]amino]-3-[8-(diaminomethylideneamino)octanoylamino]-4-oxobutanoic acid (CFc000237058)

MOL for CFc000237058 ((3S)-4-[[(1S)-1-Carboxy-2-phenylethyl]amino]-3-[8-(diaminomethylideneamino)octanoylamino]-4-oxobutanoic acid)

3D MOL for CFc000237058 ((3S)-4-[[(1S)-1-Carboxy-2-phenylethyl]amino]-3-[8-(diaminomethylideneamino)octanoylamino]-4-oxobutanoic acid)

3D SDF for CFc000237058 ((3S)-4-[[(1S)-1-Carboxy-2-phenylethyl]amino]-3-[8-(diaminomethylideneamino)octanoylamino]-4-oxobutanoic acid)

3D-SDF for CFc000237058 ((3S)-4-[[(1S)-1-Carboxy-2-phenylethyl]amino]-3-[8-(diaminomethylideneamino)octanoylamino]-4-oxobutanoic acid)

PDB for CFc000237058 ((3S)-4-[[(1S)-1-Carboxy-2-phenylethyl]amino]-3-[8-(diaminomethylideneamino)octanoylamino]-4-oxobutanoic acid)

3D PDB for CFc000237058 ((3S)-4-[[(1S)-1-Carboxy-2-phenylethyl]amino]-3-[8-(diaminomethylideneamino)octanoylamino]-4-oxobutanoic acid)

SMILES for CFc000237058 ((3S)-4-[[(1S)-1-Carboxy-2-phenylethyl]amino]-3-[8-(diaminomethylideneamino)octanoylamino]-4-oxobutanoic acid)

INCHI for CFc000237058 ((3S)-4-[[(1S)-1-Carboxy-2-phenylethyl]amino]-3-[8-(diaminomethylideneamino)octanoylamino]-4-oxobutanoic acid)

Structure for CFc000237058 ((3S)-4-[[(1S)-1-Carboxy-2-phenylethyl]amino]-3-[8-(diaminomethylideneamino)octanoylamino]-4-oxobutanoic acid)

3D Structure for CFc000237058 ((3S)-4-[[(1S)-1-Carboxy-2-phenylethyl]amino]-3-[8-(diaminomethylideneamino)octanoylamino]-4-oxobutanoic acid)