3-[3-(3,5-dichlorophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid

C15H17Cl2NO3 — CID 76950177

IUPAC3-[3-(3,5-dichlorophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)C=Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H17Cl2NO3/c1-3-18(9-10(2)15(20)21)14(19)5-4-11-6-12(16)8-13(17)7-11/h4-8,10H,3,9H2,1-2H3,(H,20,21)
InChIKeyWGBMDYVDASGTPH-UHFFFAOYSA-N
MW330.21 g/mol
LogP3.58
Rot. Bonds6

About 3-[3-(3,5-dichlorophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid

3-[3-(3,5-dichlorophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid (PubChem CID 76950177) has the molecular formula C15H17Cl2NO3 and a molecular weight of 330.21 g/mol. Its IUPAC name is 3-[3-(3,5-dichlorophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(3,5-dichlorophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid
PubChem CID76950177
Molecular FormulaC15H17Cl2NO3
Molecular Weight330.21 g/mol
Exact Mass329.06
IUPAC Name3-[3-(3,5-dichlorophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)C=Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H17Cl2NO3/c1-3-18(9-10(2)15(20)21)14(19)5-4-11-6-12(16)8-13(17)7-11/h4-8,10H,3,9H2,1-2H3,(H,20,21)
InChIKeyWGBMDYVDASGTPH-UHFFFAOYSA-N
XLogP3.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[3-(3,5-dichlorophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dichlorophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(3,5-dichlorophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid (CID 76950177) is 3-[3-(3,5-dichlorophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(3,5-dichlorophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(3,5-dichlorophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)C=Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-[3-(3,5-dichlorophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is WGBMDYVDASGTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO3/c1-3-18(9-10(2)15(20)21)14(19)5-4-11-6-12(16)8-13(17)7-11/h4-8,10H,3,9H2,1-2H3,(H,20,21).
What are the key properties of 3-[3-(3,5-dichlorophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid?
3-[3-(3,5-dichlorophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 330.21 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dichlorophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 76950177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).