2-[[2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoyl]amino]pentanedioic acid

C25H30N2O7 — CID 22482942

IUPAC2-[[2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoyl]amino]pentanedioic acid
SMILESCc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)NC(CCC(=O)O)C(=O)O)cc2)c1
InChIInChI=1S/C25H30N2O7/c1-15-11-16(2)13-18(12-15)26-21(28)14-17-5-7-19(8-6-17)34-25(3,4)24(33)27-20(23(31)32)9-10-22(29)30/h5-8,11-13,20H,9-10,14H2,1-4H3,(H,26,28)(H,27,33)(H,29,30)(H,31,32)
InChIKeyZIGRNNXHQLMPQZ-UHFFFAOYSA-N
MW470.52 g/mol
LogP3.08
Rot. Bonds11

About 2-[[2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoyl]amino]pentanedioic acid

2-[[2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoyl]amino]pentanedioic acid (PubChem CID 22482942) has the molecular formula C25H30N2O7 and a molecular weight of 470.52 g/mol. Its IUPAC name is 2-[[2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoyl]amino]pentanedioic acid
PubChem CID22482942
Molecular FormulaC25H30N2O7
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Name2-[[2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoyl]amino]pentanedioic acid
SMILESCc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)NC(CCC(=O)O)C(=O)O)cc2)c1
InChIInChI=1S/C25H30N2O7/c1-15-11-16(2)13-18(12-15)26-21(28)14-17-5-7-19(8-6-17)34-25(3,4)24(33)27-20(23(31)32)9-10-22(29)30/h5-8,11-13,20H,9-10,14H2,1-4H3,(H,26,28)(H,27,33)(H,29,30)(H,31,32)
InChIKeyZIGRNNXHQLMPQZ-UHFFFAOYSA-N
XLogP3.08
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoyl]amino]pentanedioic 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 2-[[2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoyl]amino]pentanedioic acid (CID 22482942) is 2-[[2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoyl]amino]pentanedioic acid is Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)NC(CCC(=O)O)C(=O)O)cc2)c1.
What is the InChIKey of 2-[[2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoyl]amino]pentanedioic acid?
The InChIKey is ZIGRNNXHQLMPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O7/c1-15-11-16(2)13-18(12-15)26-21(28)14-17-5-7-19(8-6-17)34-25(3,4)24(33)27-20(23(31)32)9-10-22(29)30/h5-8,11-13,20H,9-10,14H2,1-4H3,(H,26,28)(H,27,33)(H,29,30)(H,31,32).
What are the key properties of 2-[[2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoyl]amino]pentanedioic acid?
2-[[2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoyl]amino]pentanedioic acid has a molecular weight of 470.52 g/mol, XLogP of 3.08, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 22482942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).