3-[2-(4-cyanophenyl)ethylamino]-3-oxopropanoic acid

C12H12N2O3 — CID 19926322

IUPAC3-[2-(4-cyanophenyl)ethylamino]-3-oxopropanoic acid
SMILESN#Cc1ccc(CCNC(=O)CC(=O)O)cc1
InChIInChI=1S/C12H12N2O3/c13-8-10-3-1-9(2-4-10)5-6-14-11(15)7-12(16)17/h1-4H,5-7H2,(H,14,15)(H,16,17)
InChIKeyZNRGPZXSJVIGBS-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.69
Rot. Bonds5

About 3-[2-(4-cyanophenyl)ethylamino]-3-oxopropanoic acid

3-[2-(4-cyanophenyl)ethylamino]-3-oxopropanoic acid (PubChem CID 19926322) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-[2-(4-cyanophenyl)ethylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(4-cyanophenyl)ethylamino]-3-oxopropanoic acid
PubChem CID19926322
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-[2-(4-cyanophenyl)ethylamino]-3-oxopropanoic acid
SMILESN#Cc1ccc(CCNC(=O)CC(=O)O)cc1
InChIInChI=1S/C12H12N2O3/c13-8-10-3-1-9(2-4-10)5-6-14-11(15)7-12(16)17/h1-4H,5-7H2,(H,14,15)(H,16,17)
InChIKeyZNRGPZXSJVIGBS-UHFFFAOYSA-N
XLogP0.69
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyanophenyl)ethylcarbamic acid
CID 67243316
3-[2-(4-aminophenyl)ethylamino]-3-oxopropanoic acid
CID 110480212
2-[(4-cyanophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 51168797
N-[3-(4-cyanophenyl)propyl]-3,3-dihydroxypropanamide
CID 154724556
N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide
CID 145433441
(3R,4R)-3-N,4-N-bis[2-(4-cyanophenyl)ethyl]pyrrolidine-3,4-dicarboxamide
CID 154961395
4-cyano-N-(2-phenylethylcarbamothioyl)benzamide
CID 22908154
3-(4-cyanophenyl)propanoic acid;ethane
CID 143422626
[2-oxo-2-(2-phenylethylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984215
N-[2-[3-(4-cyanophenyl)propanoylamino]ethyl]-2-methylpropanamide
CID 33121519
1-[2-(4-cyanophenyl)ethyl]-3-iodothiourea
CID 145326788
1-(4-chlorophenyl)-3-[2-(4-cyanophenyl)ethyl]urea
CID 155436717

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyanophenyl)ethylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[2-(4-cyanophenyl)ethylamino]-3-oxopropanoic acid (CID 19926322) is 3-[2-(4-cyanophenyl)ethylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(4-cyanophenyl)ethylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(4-cyanophenyl)ethylamino]-3-oxopropanoic acid is N#Cc1ccc(CCNC(=O)CC(=O)O)cc1.
What is the InChIKey of 3-[2-(4-cyanophenyl)ethylamino]-3-oxopropanoic acid?
The InChIKey is ZNRGPZXSJVIGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c13-8-10-3-1-9(2-4-10)5-6-14-11(15)7-12(16)17/h1-4H,5-7H2,(H,14,15)(H,16,17).
What are the key properties of 3-[2-(4-cyanophenyl)ethylamino]-3-oxopropanoic acid?
3-[2-(4-cyanophenyl)ethylamino]-3-oxopropanoic acid has a molecular weight of 232.24 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyanophenyl)ethylamino]-3-oxopropanoic acid is sourced from PubChem (CID 19926322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).