(2R,2'S)-Isobuteine

Details

• Internal ID: a194b95e-5006-4249-849a-cf4d7fc283e5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Cysteine and derivatives
• IUPAC Name: 3-(2-amino-2-carboxyethyl)sulfanyl-2-methylpropanoic acid
• SMILES (Canonical): CC(CSCC(C(=O)O)N)C(=O)O
• SMILES (Isomeric): CC(CSCC(C(=O)O)N)C(=O)O
• InChI: InChI=1S/C7H13NO4S/c1-4(6(9)10)2-13-3-5(8)7(11)12/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)
• InChI Key: QSPWUNSFUXUUDG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₃NO₄S
• Molecular Weight: 207.25 g/mol
• Exact Mass: 207.05652907 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: -2.60

Synonyms

• beta-Isobuteine
• S-(2-Carboxypropyl-)cystein
• SCHEMBL6233758
• CHEBI:172450
• 3-(2-amino-2-carboxyethyl)sulanyl-2-methylpropanoic acid
• 2-AMINO-3-[(2-CARBOXY-2-METHYLETHYL)SULFANYL]PROPANOIC ACID

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	97.13%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	96.88%	83.82%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	90.95%	92.29%
CHEMBL2581	P07339	Cathepsin D	90.34%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	90.17%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.33%	96.95%
CHEMBL226	P30542	Adenosine A1 receptor	86.06%	95.93%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.79%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.08%	96.47%

Plants that contains it

• Asparagus officinalis

Cross-Links

• PubChem: 14889929
• LOTUS: LTS0120695
• wikiData: Q105227205