Lauroyl lysine (CED0008554)

Record Information

Version

1.0

Creation Date

2016-05-25 02:55:58 UTC

Update Date

2026-08-20 01:38:06 UTC

Accession Number

CHEM021090

Identification

Common Name

Lauroyl lysine

Class

Small Molecule

Description

Lauroyl lysine belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. It has the chemical formula C18H36N2O3 and an average molecular weight of 328.50 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₃₆N₂O₃

Average Molecular Mass

328.497 g/mol

Monoisotopic Mass

328.273 g/mol

CAS Registry Number

52315-75-0

IUPAC Name

(2S)-2-amino-6-[(1-hydroxydodecylidene)amino]hexanoic acid

Traditional Name

(2S)-2-amino-6-[(1-hydroxydodecylidene)amino]hexanoic acid

SMILES

[H][C@](N)(CCCCN=C(O)CCCCCCCCCCC)C(O)=O

InChI Identifier

InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-15-12-11-13-16(19)18(22)23/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23)/t16-/m0/s1

InChI Key

GYDYJUYZBRGMCC-INIZCTEOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-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

L-alpha-amino acids

Alternative Parents

Substituents

L-alpha-amino acid
Medium-chain fatty acid
Amino fatty acid
Fatty amide
Fatty acyl
Fatty acid
N-acyl-amine
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Amine
Organooxygen compound
Organonitrogen compound
Primary amine
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0061 g/L	ALOGPS
logP	1.3	ALOGPS
logP	1.66	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	2.12	ChemAxon
pKa (Strongest Basic)	9.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	95.91 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	93.81 m³·mol⁻¹	ChemAxon
Polarizability	40.74 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0032-2964000000-f8095fd1050589871126	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000t-7920000000-d834228a1e0302e1ab88	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-059t-9400000000-472b8d8a690561761185	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0319000000-7634e939110e46ccf354	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-057j-2925000000-a185d0e4d10ff090f9a3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9500000000-13ecce9be585c0f35299	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2862.0	Log mg/kg	[1600:5100]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
490		Personal care & cosmetics	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Proteasome component C5	P23724	Saccharomyces cerevisiae S288c	Predicted (SEA)	47.2545
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P22756	Rattus norvegicus	Predicted (SEA)	4.5931
Click to view 3D structure	Ornithine transcarbamylase, mitochondrial	P00480	Humans	Predicted (SEA)	1.40129
Click to view 3D structure	Phospholipase C	P09598	Bacillus cereus	Predicted (SEA)	1.08989
Click to view 3D structure	Glutamine synthetase	P0A9C5	Escherichia coli K-12	Predicted (SEA)	2.17978
Click to view 3D structure	S-methylmethionine--homocysteine S-methyltransferase BHMT2	Q9H2M3	Humans	Predicted (SEA)	1.94623
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	7.08428
Click to view 3D structure	Metabotropic glutamate receptor 6	O15303	Humans	Predicted (SEA)	6.38364
Click to view 3D structure	Glutamate receptor ionotropic, kainate 3	P42264	Rattus norvegicus	Predicted (SEA)	4.82665
Click to view 3D structure	Arginase	Q8I384	Plasmodium falciparum	Predicted (SEA)	0.467095
Click to view 3D structure	UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q5HMD9	Staphylococcus epidermidis (strain ATCC 35984 / RP62A)	Predicted (SEA)	0.622794
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	22.4984
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	21.5642
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	30.5947
Click to view 3D structure	Betaine--homocysteine S-methyltransferase 1	Q93088	Humans	Predicted (SEA)	0.856341
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	10.7432
Click to view 3D structure	Metabotropic glutamate receptor 8	P47743	Mus musculus	Predicted (SEA)	1.63483
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	2.10193
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	59.2433
Click to view 3D structure	Putative P2Y purinoceptor 10	O00398	Humans	Predicted (SEA)	3.19182
Click to view 3D structure	Probable G-protein coupled receptor 34	Q9UPC5	Humans	Predicted (SEA)	2.95827
Click to view 3D structure	Arginase-2, mitochondrial	P78540	Humans	Predicted (SEA)	1.24559
Click to view 3D structure	Metabotropic glutamate receptor 2	P31421	Rattus norvegicus	Predicted (SEA)	9.88685
Click to view 3D structure	Metabotropic glutamate receptor 6	P35349	Rattus norvegicus	Predicted (SEA)	3.11397
Click to view 3D structure	Glutamate--cysteine ligase catalytic subunit	P48506	Humans	Predicted (SEA)	1.79053