3-[3-[[2-(4-bromophenyl)-2-cyclohexylacetyl]amino]-2-methylphenyl]propanoic acid

C24H28BrNO3 — CID 141494081

IUPAC3-[3-[[2-(4-bromophenyl)-2-cyclohexylacetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(Br)cc1)C1CCCCC1
InChIInChI=1S/C24H28BrNO3/c1-16-17(12-15-22(27)28)8-5-9-21(16)26-24(29)23(18-6-3-2-4-7-18)19-10-13-20(25)14-11-19/h5,8-11,13-14,18,23H,2-4,6-7,12,15H2,1H3,(H,26,29)(H,27,28)
InChIKeyJKWJCSFNNRNKHT-UHFFFAOYSA-N
MW458.40 g/mol
LogP6.08
Rot. Bonds7

About 3-[3-[[2-(4-bromophenyl)-2-cyclohexylacetyl]amino]-2-methylphenyl]propanoic acid

3-[3-[[2-(4-bromophenyl)-2-cyclohexylacetyl]amino]-2-methylphenyl]propanoic acid (PubChem CID 141494081) has the molecular formula C24H28BrNO3 and a molecular weight of 458.40 g/mol. Its IUPAC name is 3-[3-[[2-(4-bromophenyl)-2-cyclohexylacetyl]amino]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-(4-bromophenyl)-2-cyclohexylacetyl]amino]-2-methylphenyl]propanoic acid
PubChem CID141494081
Molecular FormulaC24H28BrNO3
Molecular Weight458.40 g/mol
Exact Mass457.13
IUPAC Name3-[3-[[2-(4-bromophenyl)-2-cyclohexylacetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(Br)cc1)C1CCCCC1
InChIInChI=1S/C24H28BrNO3/c1-16-17(12-15-22(27)28)8-5-9-21(16)26-24(29)23(18-6-3-2-4-7-18)19-10-13-20(25)14-11-19/h5,8-11,13-14,18,23H,2-4,6-7,12,15H2,1H3,(H,26,29)(H,27,28)
InChIKeyJKWJCSFNNRNKHT-UHFFFAOYSA-N
XLogP6.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.40
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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
3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclohexylacetyl]amino]-2-methylphenyl]propanoic acid
CID 121426962
3-[3-[[2-cyclopentyl-2-[4-(5-fluoro-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 121426879
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-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 121417163
3-[3-[[2-cyclopentyl-2-[4-[(4-methyl-1-oxophthalazin-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 58136542
3-[3-[[2-cyclopentyl-2-[4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 66933211
methyl 2-[3-[[2-(4-bromophenyl)-2-cyclopentylacetyl]amino]-2-methylphenoxy]acetate
CID 121426891
3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopropylacetyl]amino]-2-methylphenyl]propanoic acid
CID 121417224
3-[3-[[2-cyclopentyl-2-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 58136465

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(4-bromophenyl)-2-cyclohexylacetyl]amino]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-(4-bromophenyl)-2-cyclohexylacetyl]amino]-2-methylphenyl]propanoic acid (CID 141494081) is 3-[3-[[2-(4-bromophenyl)-2-cyclohexylacetyl]amino]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-(4-bromophenyl)-2-cyclohexylacetyl]amino]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-(4-bromophenyl)-2-cyclohexylacetyl]amino]-2-methylphenyl]propanoic acid is Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(Br)cc1)C1CCCCC1.
What is the InChIKey of 3-[3-[[2-(4-bromophenyl)-2-cyclohexylacetyl]amino]-2-methylphenyl]propanoic acid?
The InChIKey is JKWJCSFNNRNKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrNO3/c1-16-17(12-15-22(27)28)8-5-9-21(16)26-24(29)23(18-6-3-2-4-7-18)19-10-13-20(25)14-11-19/h5,8-11,13-14,18,23H,2-4,6-7,12,15H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 3-[3-[[2-(4-bromophenyl)-2-cyclohexylacetyl]amino]-2-methylphenyl]propanoic acid?
3-[3-[[2-(4-bromophenyl)-2-cyclohexylacetyl]amino]-2-methylphenyl]propanoic acid has a molecular weight of 458.40 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(4-bromophenyl)-2-cyclohexylacetyl]amino]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 141494081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).