(2S,4S)-4-amino-2-hydroxybutane-1,2,4-tricarboxylic acid

Details

• Internal ID: bb8f3360-3db4-4c8e-98f7-0b580dd4a09c
• 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,4S)-4-amino-2-hydroxybutane-1,2,4-tricarboxylic acid
• SMILES (Canonical): C(C(C(=O)O)N)C(CC(=O)O)(C(=O)O)O
• SMILES (Isomeric): C([C@@H](C(=O)O)N)[C@](CC(=O)O)(C(=O)O)O
• InChI: InChI=1S/C7H11NO7/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h3,15H,1-2,8H2,(H,9,10)(H,11,12)(H,13,14)/t3-,7-/m0/s1
• InChI Key: BJJRSWKONYBDFQ-NOWQDGDBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₁NO₇
• Molecular Weight: 221.16 g/mol
• Exact Mass: 221.05355169 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: -4.70

Synonyms

There are no found synonyms.

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
CHEMBL4040	P28482	MAP kinase ERK2	98.24%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.17%	96.09%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	90.70%	92.29%
CHEMBL2581	P07339	Cathepsin D	87.66%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.40%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.16%	96.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.66%	100.00%
CHEMBL1255126	O15151	Protein Mdm4	80.75%	90.20%

Plants that contains it

• Caylusea abyssinica

Cross-Links

• PubChem: 162913227
• LOTUS: LTS0150826
• wikiData: Q104937131