3-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]propanoic acid

C16H19Cl2NO4 — CID 11068377

IUPAC3-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]propanoic acid
SMILESCC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)NCCC(=O)O
InChIInChI=1S/C16H19Cl2NO4/c1-15(2,14(22)19-8-7-13(20)21)23-11-5-3-10(4-6-11)12-9-16(12,17)18/h3-6,12H,7-9H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyFFDALWHRDGFKQA-UHFFFAOYSA-N
MW360.24 g/mol
LogP3.10
Rot. Bonds7

About 3-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]propanoic acid

3-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]propanoic acid (PubChem CID 11068377) has the molecular formula C16H19Cl2NO4 and a molecular weight of 360.24 g/mol. Its IUPAC name is 3-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]propanoic acid
PubChem CID11068377
Molecular FormulaC16H19Cl2NO4
Molecular Weight360.24 g/mol
Exact Mass359.07
IUPAC Name3-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]propanoic acid
SMILESCC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)NCCC(=O)O
InChIInChI=1S/C16H19Cl2NO4/c1-15(2,14(22)19-8-7-13(20)21)23-11-5-3-10(4-6-11)12-9-16(12,17)18/h3-6,12H,7-9H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyFFDALWHRDGFKQA-UHFFFAOYSA-N
XLogP3.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]propanoic 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-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]propanoic acid (CID 11068377) is 3-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]propanoic acid is CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]propanoic acid?
The InChIKey is FFDALWHRDGFKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2NO4/c1-15(2,14(22)19-8-7-13(20)21)23-11-5-3-10(4-6-11)12-9-16(12,17)18/h3-6,12H,7-9H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 3-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]propanoic acid?
3-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]propanoic acid has a molecular weight of 360.24 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 11068377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).