4-Ethyl-L-glutamic acid

Details

• Internal ID: 1dde431e-fe44-4c6e-b931-9dd7bee1ee69
• 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)-2-amino-4-ethylpentanedioic acid
• SMILES (Canonical): CCC(CC(C(=O)O)N)C(=O)O
• SMILES (Isomeric): CCC(C[C@@H](C(=O)O)N)C(=O)O
• InChI: InChI=1S/C7H13NO4/c1-2-4(6(9)10)3-5(8)7(11)12/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)/t4?,5-/m0/s1
• InChI Key: JPMICTZIAZZHCD-AKGZTFGVSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₃NO₄
• Molecular Weight: 175.18 g/mol
• Exact Mass: 175.08445790 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: -2.60
• Atomic LogP (AlogP): -0.10
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• 20913-68-2
• (2S)-2-amino-4-ethylpentanedioic acid
• 4-ethylglutamic acid
• SCHEMBL30895
• DTXSID30628377
• AKOS015910020

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9388	93.88%
Caco-2	-	0.8704	87.04%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Lysosomes	0.5989	59.89%
OATP2B1 inhibitior	-	0.8504	85.04%
OATP1B1 inhibitior	+	0.9208	92.08%
OATP1B3 inhibitior	+	0.9502	95.02%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9620	96.20%
P-glycoprotein inhibitior	-	0.9865	98.65%
P-glycoprotein substrate	-	0.9591	95.91%
CYP3A4 substrate	-	0.7797	77.97%
CYP2C9 substrate	+	0.6453	64.53%
CYP2D6 substrate	-	0.8051	80.51%
CYP3A4 inhibition	-	0.9508	95.08%
CYP2C9 inhibition	-	0.9404	94.04%
CYP2C19 inhibition	-	0.9449	94.49%
CYP2D6 inhibition	-	0.9490	94.90%
CYP1A2 inhibition	-	0.8556	85.56%
CYP2C8 inhibition	-	0.9796	97.96%
CYP inhibitory promiscuity	-	0.9954	99.54%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.7350	73.50%
Eye corrosion	-	0.9706	97.06%
Eye irritation	-	0.6191	61.91%
Skin irritation	-	0.8071	80.71%
Skin corrosion	+	0.6478	64.78%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6789	67.89%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.9302	93.02%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.5641	56.41%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.8379	83.79%
Acute Oral Toxicity (c)	III	0.6383	63.83%
Estrogen receptor binding	-	0.7374	73.74%
Androgen receptor binding	-	0.7384	73.84%
Thyroid receptor binding	-	0.8635	86.35%
Glucocorticoid receptor binding	-	0.7020	70.20%
Aromatase binding	-	0.9007	90.07%
PPAR gamma	-	0.8972	89.72%
Honey bee toxicity	-	0.9831	98.31%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.9200	92.00%
Fish aquatic toxicity	-	0.4865	48.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.46%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.78%	96.95%
CHEMBL221	P23219	Cyclooxygenase-1	91.68%	90.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	88.15%	92.29%
CHEMBL2581	P07339	Cathepsin D	87.76%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.39%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.79%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.78%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.25%	100.00%

Plants that contains it

• Cryptosepalum exfoliatum

Cross-Links

• PubChem: 22792468
• LOTUS: LTS0177565
• wikiData: Q82534718