methyl 3-[3-[[2-(4-bromophenyl)-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoate

C24H28BrNO3 — CID 121426952

IUPACmethyl 3-[3-[[2-(4-bromophenyl)-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoate
SMILESCOC(=O)CC(C)c1cccc(NC(=O)C(c2ccc(Br)cc2)C2CCC2)c1C
InChIInChI=1S/C24H28BrNO3/c1-15(14-22(27)29-3)20-8-5-9-21(16(20)2)26-24(28)23(17-6-4-7-17)18-10-12-19(25)13-11-18/h5,8-13,15,17,23H,4,6-7,14H2,1-3H3,(H,26,28)
InChIKeyRSHIISSSYXWKGG-UHFFFAOYSA-N
MW458.40 g/mol
LogP5.95
Rot. Bonds7

About methyl 3-[3-[[2-(4-bromophenyl)-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoate

methyl 3-[3-[[2-(4-bromophenyl)-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoate (PubChem CID 121426952) has the molecular formula C24H28BrNO3 and a molecular weight of 458.40 g/mol. Its IUPAC name is methyl 3-[3-[[2-(4-bromophenyl)-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[3-[[2-(4-bromophenyl)-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoate
PubChem CID121426952
Molecular FormulaC24H28BrNO3
Molecular Weight458.40 g/mol
Exact Mass457.13
IUPAC Namemethyl 3-[3-[[2-(4-bromophenyl)-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoate
SMILESCOC(=O)CC(C)c1cccc(NC(=O)C(c2ccc(Br)cc2)C2CCC2)c1C
InChIInChI=1S/C24H28BrNO3/c1-15(14-22(27)29-3)20-8-5-9-21(16(20)2)26-24(28)23(17-6-4-7-17)18-10-12-19(25)13-11-18/h5,8-13,15,17,23H,4,6-7,14H2,1-3H3,(H,26,28)
InChIKeyRSHIISSSYXWKGG-UHFFFAOYSA-N
XLogP5.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.40
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-[3-[[2-(4-bromophenyl)-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoate 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 methyl 3-[3-[[2-(4-bromophenyl)-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoate?
The IUPAC name of methyl 3-[3-[[2-(4-bromophenyl)-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoate (CID 121426952) is methyl 3-[3-[[2-(4-bromophenyl)-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoate.
What is the SMILES notation for methyl 3-[3-[[2-(4-bromophenyl)-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoate?
The canonical SMILES for methyl 3-[3-[[2-(4-bromophenyl)-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoate is COC(=O)CC(C)c1cccc(NC(=O)C(c2ccc(Br)cc2)C2CCC2)c1C.
What is the InChIKey of methyl 3-[3-[[2-(4-bromophenyl)-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoate?
The InChIKey is RSHIISSSYXWKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrNO3/c1-15(14-22(27)29-3)20-8-5-9-21(16(20)2)26-24(28)23(17-6-4-7-17)18-10-12-19(25)13-11-18/h5,8-13,15,17,23H,4,6-7,14H2,1-3H3,(H,26,28).
What are the key properties of methyl 3-[3-[[2-(4-bromophenyl)-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoate?
methyl 3-[3-[[2-(4-bromophenyl)-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoate has a molecular weight of 458.40 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[2-(4-bromophenyl)-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoate is sourced from PubChem (CID 121426952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).