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

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Related Compounds

methyl 2-[3-[[2-(4-bromophenyl)-2-cyclopentylacetyl]amino]-2-methylphenoxy]acetate
CID 121426891
3-[3-[[2-(4-bromophenyl)-2-cyclohexylacetyl]amino]-2-methylphenyl]propanoic acid
CID 141494081
3-[3-[[2-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoic acid;ethane
CID 145102010
3-[3-[[2-cyclopentyl-2-[4-(5-ethyl-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]butanoic acid
CID 121426864
3-[3-[[2-cyclopentyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]-3-cyclopropylpropanoic acid
CID 121426862
ethyl (2S)-2-(4-bromophenyl)-2-cyclopentylacetate
CID 124638237
(3S)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid
CID 121417237
3-[3-[[(2R)-2-cyclopentyl-2-[4-(2-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 121417152
3-[3-[[(2R)-2-cyclopentyl-2-[4-(5-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 121417074
3-[3-[[(2R)-2-cyclopentyl-2-[4-(6-methyl-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 121417304
3-[3-[[2-cyclopentyl-2-[4-(6-oxo-1H-pyridin-3-yl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 145102005
(2S)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]-2-methylpropanoic acid
CID 121417048

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).