3-[(2,2-diphenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid

C26H27NO4 — CID 4190291

IUPAC3-[(2,2-diphenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc(C(CC(=O)O)NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H27NO4/c1-2-17-31-22-15-13-19(14-16-22)23(18-24(28)29)27-26(30)25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,23,25H,2,17-18H2,1H3,(H,27,30)(H,28,29)
InChIKeyWQBRCBDDAXIWCS-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.94
Rot. Bonds10

About 3-[(2,2-diphenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid

3-[(2,2-diphenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid (PubChem CID 4190291) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-[(2,2-diphenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(2,2-diphenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid
PubChem CID4190291
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name3-[(2,2-diphenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc(C(CC(=O)O)NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H27NO4/c1-2-17-31-22-15-13-19(14-16-22)23(18-24(28)29)27-26(30)25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,23,25H,2,17-18H2,1H3,(H,27,30)(H,28,29)
InChIKeyWQBRCBDDAXIWCS-UHFFFAOYSA-N
XLogP4.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(2,2-diphenylacetyl)amino]-3-(4-propoxyphenyl)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-[(2,2-diphenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid?
The IUPAC name of 3-[(2,2-diphenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid (CID 4190291) is 3-[(2,2-diphenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[(2,2-diphenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid?
The canonical SMILES for 3-[(2,2-diphenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid is CCCOc1ccc(C(CC(=O)O)NC(=O)C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-[(2,2-diphenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid?
The InChIKey is WQBRCBDDAXIWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-2-17-31-22-15-13-19(14-16-22)23(18-24(28)29)27-26(30)25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,23,25H,2,17-18H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 3-[(2,2-diphenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid?
3-[(2,2-diphenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid has a molecular weight of 417.51 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-diphenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid is sourced from PubChem (CID 4190291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).