2-Phenylpropionic acid

Details

• Internal ID: 1fcaec80-56aa-426c-8ea7-6f040029f8da
• Taxonomy: Phenylpropanoids and polyketides > Phenylpropanoic acids
• IUPAC Name: 2-phenylpropanoic acid
• SMILES (Canonical): CC(C1=CC=CC=C1)C(=O)O
• SMILES (Isomeric): CC(C1=CC=CC=C1)C(=O)O
• InChI: InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
• InChI Key: YPGCWEMNNLXISK-UHFFFAOYSA-N
• Popularity: 799 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O₂
• Molecular Weight: 150.17 g/mol
• Exact Mass: 150.068079557 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.90

Synonyms

• 492-37-5
• 2-Phenylpropanoic acid
• Hydratropic acid
• DL-2-Phenylpropionic Acid
• (+/-)-2-Phenylpropionic acid
• alpha-Methylphenylacetic acid
• 2-Phenyl-propionic acid
• alpha-Methylbenzeneacetic acid
• Benzeneacetic acid, .alpha.-methyl-
• Hydratropasaeure
• ALPHA-PHENYLPROPIONIC ACID
• (+/-)-Hydratropic acid
• MFCD00002650
• .alpha.-Methylphenylacetic acid
• .alpha.-Methylbenzeneacetic acid
• (+-)-Hydratropasaeure
• 2-phenyl propionic acid
• (+-)-hydratropic acid
• 2-Phenylpropionate
• alpha-Phenylpropioic acid
• .alpha.-Phenylpropionic acid
• CHEBI:48526
• CH15E393A2
• NSC-42872
• NSC-245033
• (R)-(-)-Hydratropic acid
• 2-Phenylpropionicacid
• (+/-)-2-phenylpropanoic acid
• (S)-2-Phenyl-propionicacid
• UNII-CH15E393A2
• MFCD00063139
• MFCD00063140
• NSC-245032
• Benzeneacetic acid, alpha-methyl-
• r-1-benzylglycerol
• EINECS 207-752-0
• alpha-Phenylpropioate
• NSC 42872
• Benzeneacetic acid, .alpha.-methyl-, (R)-
• Benzeneacetic acid, .alpha.-methyl-, (S)-
• DL-PPA
• 2-phenyl propanoic acid
• a-Methylbenzeneacetic acid
• Propanoic acid, 2-phenyl
• DL-?-phenylpropionic acid
• alpha-phenyl propionic acid
• SCHEMBL3418
• (?)-2-Phenylpropionic acid
• (RS)-2-phenylpropionic acid
• (+/-)2-phenylpropionic acid
• racemic 2-phenylpropionic acid
• 2-Phenylpropionic acid, 97%
• (rac.)-2-phenylpropionic acid
• CHEMBL370925
• (+/-) 2-phenylpropionic acid
• dl-.alpha.-Phenylpropionic acid
• YPGCWEMNNLXISK-UHFFFAOYSA-
• DTXSID80862027
• BCP14307
• BCP16764
• NSC42872
• STR03808
• NSC245032
• NSC245033
• s6321
• AKOS005206767
• AC-3206
• CS-W016324
• HY-W015608
• NSC 245033
• PS-4663
• PD099465
• SY004963
• SY020842
• SY021075
• Hydratropic acid [MeSH: hydratropic acid]
• A9828
• AM20040558
• FT-0601502
• FT-0601503
• FT-0625395
• P0699
• EN300-69310
• SODIUM4-PYRIDINECARBOXYLATETETRAHYDRATE
• F13477
• 2-Phenylpropionic acid [MeSH: hydratropic acid]
• racemic (+)-alpha-methyl-alpha-phenylacetic acid
• W-106031
• Q27121253
• F0001-1284
• Z756118128
• InChI=1/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
• 2328-24-7

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	97.30%	90.17%
CHEMBL2581	P07339	Cathepsin D	94.52%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.60%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.34%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	89.76%	83.82%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.51%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.46%	94.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.90%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.43%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.23%	95.50%

Plants that contains it

• Aloe africana
• Alpinia officinarum
• Glycyrrhiza glabra
• Hoya latifolia

Cross-Links

• PubChem: 10296
• LOTUS: LTS0122325
• wikiData: Q27121253