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2-[(2-amino-3-methyl-butanoyl)amino]-3-hydroxy-4-[(3S,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]butanoic acid

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 8c6f9304-974c-4ed1-a277-7479d41e7392
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name 2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxy-4-[(3S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]butanoic acid
SMILES (Canonical) CC(C)C(C(=O)NC(C(CC1CN2C(O1)CC2=O)O)C(=O)O)N
SMILES (Isomeric) CC(C)C(C(=O)NC(C(C[C@H]1CN2C(O1)CC2=O)O)C(=O)O)N
InChI InChI=1S/C14H23N3O6/c1-6(2)11(15)13(20)16-12(14(21)22)8(18)3-7-5-17-9(19)4-10(17)23-7/h6-8,10-12,18H,3-5,15H2,1-2H3,(H,16,20)(H,21,22)/t7-,8?,10?,11?,12?/m0/s1
InChI Key YCGXMNQNHBKSKZ-SCEUHDGYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C14H23N3O6
Molecular Weight 329.35 g/mol
Exact Mass 329.15868546 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP -3.90
Atomic LogP (AlogP) -1.75
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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98359-78-5
2-((2-amino-3-methyl-butanoyl)amino)-3-hydroxy-4-((3S,5S)-7-oxo-4-oxa-1-azabicyclo(3.2.0)heptan-3-yl)butanoic acid
2-[(2-amino-3-methyl-butanoyl)amino]-3-hydroxy-4-[(3S,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]butanoic acid
RefChem:933895
2-(((2S)-2-amino-3-methylbutanoyl)amino)-3-hydroxy-4-((3S,5S)-7-oxo-4-oxa-1-azabicyclo(3.2.0)heptan-3-yl)butanoic acid
C06668

2D Structure

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2D Structure of 2-[(2-amino-3-methyl-butanoyl)amino]-3-hydroxy-4-[(3S,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]butanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7572 75.72%
Caco-2 - 0.8646 86.46%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Lysosomes 0.6573 65.73%
OATP2B1 inhibitior - 0.8602 86.02%
OATP1B1 inhibitior + 0.9436 94.36%
OATP1B3 inhibitior + 0.9313 93.13%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9258 92.58%
P-glycoprotein inhibitior - 0.8754 87.54%
P-glycoprotein substrate + 0.5139 51.39%
CYP3A4 substrate + 0.5111 51.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8151 81.51%
CYP3A4 inhibition - 0.9852 98.52%
CYP2C9 inhibition - 0.9289 92.89%
CYP2C19 inhibition - 0.8958 89.58%
CYP2D6 inhibition - 0.9239 92.39%
CYP1A2 inhibition - 0.9233 92.33%
CYP2C8 inhibition - 0.9514 95.14%
CYP inhibitory promiscuity - 0.9958 99.58%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5890 58.90%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.9761 97.61%
Skin irritation - 0.7725 77.25%
Skin corrosion - 0.9283 92.83%
Ames mutagenesis - 0.7564 75.64%
Human Ether-a-go-go-Related Gene inhibition - 0.6207 62.07%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.8622 86.22%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8091 80.91%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.6144 61.44%
Acute Oral Toxicity (c) III 0.5780 57.80%
Estrogen receptor binding - 0.5868 58.68%
Androgen receptor binding - 0.5795 57.95%
Thyroid receptor binding - 0.4878 48.78%
Glucocorticoid receptor binding - 0.4908 49.08%
Aromatase binding - 0.5703 57.03%
PPAR gamma - 0.5525 55.25%
Honey bee toxicity - 0.9643 96.43%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.8000 80.00%
Fish aquatic toxicity - 0.7287 72.87%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4040 P28482 MAP kinase ERK2 99.95% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.00% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.33% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.57% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.93% 93.56%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 91.01% 95.58%
CHEMBL221 P23219 Cyclooxygenase-1 90.81% 90.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.78% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.70% 94.45%
CHEMBL3384 Q16512 Protein kinase N1 87.03% 80.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.62% 95.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.10% 89.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.44% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.33% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.22% 96.47%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.79% 91.11%
CHEMBL2514 O95665 Neurotensin receptor 2 82.63% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.07% 98.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.77% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.37% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.31% 97.14%
CHEMBL5028 O14672 ADAM10 80.16% 97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 118701744
LOTUS LTS0121255
wikiData Q105346252