Cyclobutanecarboxylic acid, 1-(((1,1-dimethylethoxy)carbonyl)amino)-

Details

• Internal ID: 9f150a5a-6ce6-4766-b579-d0818a343fc6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
• InChI: InChI=1S/C10H17NO4/c1-9(2,3)15-8(14)11-10(7(12)13)5-4-6-10/h4-6H2,1-3H3,(H,11,14)(H,12,13)
• InChI Key: ROVVUKFHORPDSM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₇NO₄
• Molecular Weight: 215.25 g/mol
• Exact Mass: 215.11575802 g/mol
• Topological Polar Surface Area (TPSA): 75.60 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.52
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• Cyclobutanecarboxylic acid, 1-(((1,1-dimethylethoxy)carbonyl)amino)-
• RefChem:580234
• 627-199-2
• 120728-10-1
• N-Boc-1-aminocyclobutanecarboxylic acid
• 1-((tert-Butoxycarbonyl)amino)cyclobutanecarboxylic acid
• Boc-1-aminocyclobutane-1-carboxylic acid
• 1-N-Boc-amino-cyclobutane carboxylic acid
• MFCD02682623
• N-Boc-1-aminocyclobutane carboxylic acid
• Boc-1-amino-1-cyclobutanecarboxylic acid
• 1-{[(tert-butoxy)carbonyl]amino}cyclobutane-1-carboxylic acid
• 1-(tert-butoxycarbonylamino)cyclobutanecarboxylic acid
• 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic Acid
• boc-acbc-oh
• 1-tert-Butoxycarbonylamino-cyclobutanecarboxylic acid
• 1-[(tert-butoxycarbonyl)amino]cyclobutanecarboxylic acid
• Boc-cyclovaline
• 1-(Boc-amino)cyclobutanecarboxylic acid
• boc-1-amino-1-cyclobutane carboxylic acid
• SCHEMBL202837
• DTXSID00363748
• 1-[(tert-butoxycarbonyl)amino]cyclobutane-1-carboxylic acid
• BCP21384
• CS-M2532
• BBL102875
• SBB065820
• STL556683
• AKOS013153309
• tert-butyl 1-carboxycyclobutylcarbamate
• AC-5715
• FB56182
• SB12347
• DS-12107
• SY002608
• 1-(Boc-amino)cyclobutane-1-carboxylic acid
• DB-031711
• B6086
• EN300-111901
• N-Boc-1-aminocyclobutane carboxylic acid, 97%
• 728B101
• F040641
• 1-tert-butoxycarbonylaminocyclobutanecarboxylic acid
• N-tert-Butoxycarbonyl-1-aminocyclobutanecarboxylic Acid
• 1-((tert-Butoxycarbonyl)amino)cyclobutanecarboxylicacid
• 1-(tert-Butoxycarbonylamino)cyclobutane carboxylic acid
• 1-[(tert-butoxy)carbonylamino]cyclobutanecarboxylic acid
• 1-(t-butyloxycarbonyl-amino)-cyclobutyl-1-carboxylic acid
• 1-(tert-butoxy-carbonylamino)-cyclobutane-1-carboxylic acid
• 1-((1,1-Dimethylethoxycarbonyl)amino)cyclobutanecarboxylic acid
• 1-({[(1,1-dimethylethyl)oxy]carbonyl}amino)cyclobutanecarboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7480	74.80%
Caco-2	-	0.5784	57.84%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7232	72.32%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.9393	93.93%
OATP1B3 inhibitior	+	0.9400	94.00%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8322	83.22%
BSEP inhibitior	-	0.9634	96.34%
P-glycoprotein inhibitior	-	0.9707	97.07%
P-glycoprotein substrate	-	0.9353	93.53%
CYP3A4 substrate	-	0.5176	51.76%
CYP2C9 substrate	-	0.5859	58.59%
CYP2D6 substrate	-	0.8759	87.59%
CYP3A4 inhibition	-	0.9451	94.51%
CYP2C9 inhibition	-	0.8391	83.91%
CYP2C19 inhibition	-	0.8128	81.28%
CYP2D6 inhibition	-	0.9421	94.21%
CYP1A2 inhibition	-	0.8349	83.49%
CYP2C8 inhibition	-	0.9247	92.47%
CYP inhibitory promiscuity	-	0.9042	90.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8011	80.11%
Carcinogenicity (trinary)	Non-required	0.6819	68.19%
Eye corrosion	-	0.9792	97.92%
Eye irritation	-	0.6993	69.93%
Skin irritation	-	0.8267	82.67%
Skin corrosion	-	0.9085	90.85%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7755	77.55%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.6844	68.44%
skin sensitisation	-	0.9076	90.76%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.6474	64.74%
Acute Oral Toxicity (c)	III	0.6369	63.69%
Estrogen receptor binding	-	0.7557	75.57%
Androgen receptor binding	+	0.5195	51.95%
Thyroid receptor binding	-	0.6356	63.56%
Glucocorticoid receptor binding	-	0.6821	68.21%
Aromatase binding	-	0.7354	73.54%
PPAR gamma	-	0.6991	69.91%
Honey bee toxicity	-	0.8964	89.64%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.7134	71.34%

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	91.40%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.35%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.32%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.46%	96.38%
CHEMBL2581	P07339	Cathepsin D	87.14%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.66%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	84.03%	91.19%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	83.32%	91.79%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.91%	91.07%
CHEMBL5028	O14672	ADAM10	80.94%	97.50%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	80.40%	98.24%

Plants that contains it

• Cephalotaxus fortunei

Cross-Links

• PubChem: 1512646
• NPASS: NPC61652