epsilon-Acetyl-L-lysine

Details

• Internal ID: b04eb754-b2dc-499f-9e09-c7a246072dd5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids
• IUPAC Name: (2S)-6-acetamido-2-aminohexanoic acid
• InChI: InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
• InChI Key: DTERQYGMUDWYAZ-ZETCQYMHSA-N
• Popularity: 158 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₆N₂O₃
• Molecular Weight: 188.22 g/mol
• Exact Mass: 188.11609238 g/mol
• Topological Polar Surface Area (TPSA): 92.40 Ų
• XlogP: -2.80
• Atomic LogP (AlogP): -0.30
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

• N-epsilon-Acetyl-L-lysine
• N6-Acetyl-L-lysine
• Nepsilon-Acetyl-L-lysine
• (S)-6-Acetamido-2-aminohexanoic acid
• H-Lys(Ac)-OH
• N-Epsilon-acetyllysine
• n6-acetyllysine
• N(6)-ACETYLLYSINE
• Ne-Acetyllysine
• N(6)-Acetyl-L-lysine
• N(epsilon)-acetyl-L-lysine
• N(zeta)-acetyllysine
• N(zeta)-acetyl-L-lysine
• epsilon-N-acetyl-L-lysine
• (2S)-2-amino-6-acetamidohexanoic acid
• N.epsilon.-Acetyl-L-lysine
• 470AD5VY1X
• (2S)-6-(acetylamino)-2-aminohexanoic acid
• CHEBI:17752
• acetyllysine
• MFCD00002639
• L-Lysine, N6-acetyl-
• LYSINE, N6-ACETYL-
• UNII-470AD5VY1X
• Omega-acetyllsine
• e-N-Acetyllysine
• N-e-Acetyllysine
• NSC-102777
• e-acetyl-l-lysine
• N(6)-acetyllsine
• EINECS 211-725-9
• L-e-N-Acetyllysine
• Ne-Acetyl-L-lysine
• NSC 102777
• e-N-Acetyl-L-lysine
• N-e-Acetyl-L-lysine
• w-N-Acetyl-L-lysine
• epsilon-N-Acetyllysine
• (2S)-6-acetamido-2-aminohexanoic acid
• epsilon-Acetyl-L-lysine
• H-L-Lys(Ac)-OH
• N~6~-acetyl-L-lysine
• L-epsilon-N-Acetyllysine
• omega-N-Acetyl-L-lysine
• bmse000353
• L-Lysine, N(6)-acetyl-
• N-.epsilon.-Acetyl-L-lysine
• SCHEMBL236178
• .EPSILON.-N-ACETYLLYSINE
• CHEMBL1230958
• DTXSID90862371
• DTERQYGMUDWYAZ-ZETCQYMHSA-N
• AKOS016844372
• AS-46943
• HY-113426
• CS-0059465
• S6075
• C02727
• F10994
• EN300-7365557
• A866889
• 6-N-Acetyl-L-lysine-3,3,4,4,5,5,6,6-d8
• Q4673311
• F0001-3143
• FB4777AC-AEFF-40D6-B766-C84C543F5479

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7298	72.98%
Caco-2	-	0.8043	80.43%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6167	61.67%
OATP2B1 inhibitior	-	0.8426	84.26%
OATP1B1 inhibitior	+	0.9618	96.18%
OATP1B3 inhibitior	+	0.9549	95.49%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9483	94.83%
P-glycoprotein inhibitior	-	0.9859	98.59%
P-glycoprotein substrate	-	0.6656	66.56%
CYP3A4 substrate	-	0.6498	64.98%
CYP2C9 substrate	-	0.6346	63.46%
CYP2D6 substrate	-	0.8048	80.48%
CYP3A4 inhibition	-	0.9357	93.57%
CYP2C9 inhibition	-	0.9529	95.29%
CYP2C19 inhibition	-	0.9449	94.49%
CYP2D6 inhibition	-	0.9664	96.64%
CYP1A2 inhibition	-	0.8876	88.76%
CYP2C8 inhibition	-	0.9918	99.18%
CYP inhibitory promiscuity	-	0.9914	99.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6180	61.80%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.9699	96.99%
Skin irritation	-	0.8408	84.08%
Skin corrosion	-	0.9269	92.69%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6393	63.93%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.9268	92.68%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.6368	63.68%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7690	76.90%
Acute Oral Toxicity (c)	III	0.5486	54.86%
Estrogen receptor binding	-	0.9071	90.71%
Androgen receptor binding	-	0.7536	75.36%
Thyroid receptor binding	-	0.8314	83.14%
Glucocorticoid receptor binding	-	0.7606	76.06%
Aromatase binding	-	0.9186	91.86%
PPAR gamma	-	0.7607	76.07%
Honey bee toxicity	-	0.9829	98.29%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	-	0.6625	66.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.14%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.40%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.97%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.60%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.52%	97.21%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.21%	97.29%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	88.85%	92.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.64%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.20%	96.95%
CHEMBL2514	O95665	Neurotensin receptor 2	86.46%	100.00%
CHEMBL1795117	Q8TEK3	Histone-lysine N-methyltransferase, H3 lysine-79 specific	85.99%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.50%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.65%	94.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.84%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.13%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	80.66%	91.19%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.00%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 92832
• LOTUS: LTS0122046
• wikiData: Q4673311