2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid

C13H15NO4 — CID 76865238

IUPAC2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)C=Cc1ccc(O)cc1
InChIInChI=1S/C13H15NO4/c1-2-14(9-13(17)18)12(16)8-5-10-3-6-11(15)7-4-10/h3-8,15H,2,9H2,1H3,(H,17,18)
InChIKeyBMJADRXCASORBW-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.34
Rot. Bonds5

About 2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid

2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid (PubChem CID 76865238) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
PubChem CID76865238
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)C=Cc1ccc(O)cc1
InChIInChI=1S/C13H15NO4/c1-2-14(9-13(17)18)12(16)8-5-10-3-6-11(15)7-4-10/h3-8,15H,2,9H2,1H3,(H,17,18)
InChIKeyBMJADRXCASORBW-UHFFFAOYSA-N
XLogP1.34
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[carboxymethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
CID 77003605
2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]acetic acid
CID 54901316
2-[2-(dimethylamino)ethyl-[(E)-3-phenylprop-2-enoyl]amino]acetic acid
CID 103802756
2-[3-(4-ethylphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid
CID 79262075
3-[ethyl-[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoic acid
CID 61007114
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-ethylamino]acetic acid
CID 54901044
2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61012497
ethanol;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 159734710
ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-prop-2-enylamino]acetate
CID 115538904
methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate
CID 54979370
3-(4-ethoxyphenyl)-N,N-diethylprop-2-enamide
CID 73010710
2-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoic acid
CID 76930543

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid (CID 76865238) is 2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid is CCN(CC(=O)O)C(=O)C=Cc1ccc(O)cc1.
What is the InChIKey of 2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid?
The InChIKey is BMJADRXCASORBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-2-14(9-13(17)18)12(16)8-5-10-3-6-11(15)7-4-10/h3-8,15H,2,9H2,1H3,(H,17,18).
What are the key properties of 2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid?
2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid has a molecular weight of 249.27 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 76865238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).