ChemFOnt: Showing chemical card for (2S)-2-[[(2R)-3-[2,3-Di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxypropanoic acid (CFc000235591)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:07:25 UTC

Chemfont ID

CFc000235591

Molecule Identification

Common Name

(2S)-2-[[(2R)-3-[2,3-Di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxypropanoic acid

Definition

(2S)-2-[[(2R)-3-[2,3-Di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxypropanoic acid, also known as 2-[(3-{[2,3-bis(hexadecanoyloxy)propyl]sulphanyl}-1-hydroxy-2-[(1-hydroxyhexadecylidene)amino]propylidene)amino]-3-hydroxypropanoate, 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 (2S)-2-[[(2R)-3-[2,3-Di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxypropanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-[[(2R)-3-[2,3-Di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxypropanoate	Generator
(2S)-2-[[(2R)-3-[2,3-Di(hexadecanoyloxy)propylsulphanyl]-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxypropanoate	Generator
(2S)-2-[[(2R)-3-[2,3-Di(hexadecanoyloxy)propylsulphanyl]-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxypropanoic acid	Generator
2-[(3-{[2,3-bis(hexadecanoyloxy)propyl]sulfanyl}-1-hydroxy-2-[(1-hydroxyhexadecylidene)amino]propylidene)amino]-3-hydroxypropanoate	HMDB
2-[(3-{[2,3-bis(hexadecanoyloxy)propyl]sulphanyl}-1-hydroxy-2-[(1-hydroxyhexadecylidene)amino]propylidene)amino]-3-hydroxypropanoate	HMDB
2-[(3-{[2,3-bis(hexadecanoyloxy)propyl]sulphanyl}-1-hydroxy-2-[(1-hydroxyhexadecylidene)amino]propylidene)amino]-3-hydroxypropanoic acid	HMDB

Chemical Formula

C₅₇H₁₀₈N₂O₉S

Average Molecular Weight

997.56

Monoisotopic Molecular Weight

996.77755424

IUPAC Name

2-(3-{[2,3-bis(hexadecanoyloxy)propyl]sulfanyl}-2-hexadecanamidopropanamido)-3-hydroxypropanoic acid

Traditional Name

2-(3-{[2,3-bis(hexadecanoyloxy)propyl]sulfanyl}-2-hexadecanamidopropanamido)-3-hydroxypropanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)NC(CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)NC(CO)C(O)=O

InChI Identifier

InChI=1S/C57H108N2O9S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-53(61)58-52(56(64)59-51(46-60)57(65)66)49-69-48-50(68-55(63)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-67-54(62)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h50-52,60H,4-49H2,1-3H3,(H,58,61)(H,59,64)(H,65,66)

InChI Key

DEXMLDCINRCPNE-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
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Serine or derivatives
Cysteine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Fatty acid ester
Fatty acyl
N-acyl-amine
Hydroxy acid
Fatty amide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid ester
Dialkylthioether
Sulfenyl compound
Carboxylic acid
Thioether
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
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	2.8e-05 g/L	ALOGPS
logP	9.18	ALOGPS
logP	16.83	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	168.33 Å²	ChemAxon
Rotatable Bond Count	56	ChemAxon
Refractivity	285.24 m³·mol⁻¹	ChemAxon
Polarizability	128.14 Å³	ChemAxon
Number of Rings	0	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

HMDB0256066

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

76441699

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-2-[[(2R)-3-[2,3-Di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxypropanoic acid (CFc000235591)

MOL for CFc000235591 ((2S)-2-[[(2R)-3-[2,3-Di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxypropanoic acid)

3D MOL for CFc000235591 ((2S)-2-[[(2R)-3-[2,3-Di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxypropanoic acid)

3D SDF for CFc000235591 ((2S)-2-[[(2R)-3-[2,3-Di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxypropanoic acid)

3D-SDF for CFc000235591 ((2S)-2-[[(2R)-3-[2,3-Di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxypropanoic acid)

PDB for CFc000235591 ((2S)-2-[[(2R)-3-[2,3-Di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxypropanoic acid)

3D PDB for CFc000235591 ((2S)-2-[[(2R)-3-[2,3-Di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxypropanoic acid)

SMILES for CFc000235591 ((2S)-2-[[(2R)-3-[2,3-Di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxypropanoic acid)

INCHI for CFc000235591 ((2S)-2-[[(2R)-3-[2,3-Di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxypropanoic acid)

Structure for CFc000235591 ((2S)-2-[[(2R)-3-[2,3-Di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxypropanoic acid)

3D Structure for CFc000235591 ((2S)-2-[[(2R)-3-[2,3-Di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxypropanoic acid)