(2S)-2-amino-4-(furan-2-yl)-4-oxobutanoic acid

Details

• Internal ID: 9246070b-cbc5-48a0-8a33-dd23ada1f750
• 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-(furan-2-yl)-4-oxobutanoic acid
• SMILES (Canonical): C1=COC(=C1)C(=O)CC(C(=O)O)N
• SMILES (Isomeric): C1=COC(=C1)C(=O)C[C@@H](C(=O)O)N
• InChI: InChI=1S/C8H9NO4/c9-5(8(11)12)4-6(10)7-2-1-3-13-7/h1-3,5H,4,9H2,(H,11,12)/t5-/m0/s1
• InChI Key: KJZYUHUJOOMESO-YFKPBYRVSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₉NO₄
• Molecular Weight: 183.16 g/mol
• Exact Mass: 183.05315777 g/mol
• Topological Polar Surface Area (TPSA): 93.50 Ų
• XlogP: -2.70

Synonyms

• 3-(2-Furoyl)-L-alanin
• DTXSID601278004
• EN300-1298039
• (2S)-2-amino-4-(furan-2-yl)-4-oxobutanoic acid
• (alphaS)-alpha-Amino-gamma-oxo-2-furanbutanoic 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	93.95%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.60%	90.17%
CHEMBL2581	P07339	Cathepsin D	89.08%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.84%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.56%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.60%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	84.30%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.89%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.24%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	81.75%	90.20%

Plants that contains it

• Fagopyrum esculentum
• Rumex obtusifolius

Cross-Links

• PubChem: 15108500
• LOTUS: LTS0171196
• wikiData: Q105142074