1-Methyl hydrogen 3-phenyl-2(s),2'(s)-iminodipropionate

Details

• Internal ID: 0084a97f-bde8-4879-bc2e-19f8b97c689d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives
• IUPAC Name: (2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid
• SMILES (Canonical): CC(C(=O)O)NC(CC1=CC=CC=C1)C(=O)OC
• SMILES (Isomeric): C[C@@H](C(=O)O)N[C@@H](CC1=CC=CC=C1)C(=O)OC
• InChI: InChI=1S/C13H17NO4/c1-9(12(15)16)14-11(13(17)18-2)8-10-6-4-3-5-7-10/h3-7,9,11,14H,8H2,1-2H3,(H,15,16)/t9-,11-/m0/s1
• InChI Key: RZMXVCJQDSLRSR-ONGXEEELSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₇NO₄
• Molecular Weight: 251.28 g/mol
• Exact Mass: 251.11575802 g/mol
• Topological Polar Surface Area (TPSA): 75.60 Ų
• XlogP: -0.60

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
CHEMBL221	P23219	Cyclooxygenase-1	99.25%	90.17%
CHEMBL2581	P07339	Cathepsin D	97.84%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.64%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.24%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.02%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.98%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	87.48%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.60%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.76%	94.45%
CHEMBL5028	O14672	ADAM10	81.59%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101652617
• LOTUS: LTS0074867
• wikiData: Q105248456