3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopropylacetyl]amino]-2-methylphenyl]propanoic acid

C26H25ClN2O3 — CID 121417224

IUPAC3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopropylacetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2cncc(Cl)c2)cc1)C1CC1
InChIInChI=1S/C26H25ClN2O3/c1-16-17(11-12-24(30)31)3-2-4-23(16)29-26(32)25(20-9-10-20)19-7-5-18(6-8-19)21-13-22(27)15-28-14-21/h2-8,13-15,20,25H,9-12H2,1H3,(H,29,32)(H,30,31)
InChIKeyHXEPQIRPNXEGTF-UHFFFAOYSA-N
MW448.95 g/mol
LogP5.86
Rot. Bonds8

About 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopropylacetyl]amino]-2-methylphenyl]propanoic acid

3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopropylacetyl]amino]-2-methylphenyl]propanoic acid (PubChem CID 121417224) has the molecular formula C26H25ClN2O3 and a molecular weight of 448.95 g/mol. Its IUPAC name is 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopropylacetyl]amino]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopropylacetyl]amino]-2-methylphenyl]propanoic acid
PubChem CID121417224
Molecular FormulaC26H25ClN2O3
Molecular Weight448.95 g/mol
Exact Mass448.16
IUPAC Name3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopropylacetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2cncc(Cl)c2)cc1)C1CC1
InChIInChI=1S/C26H25ClN2O3/c1-16-17(11-12-24(30)31)3-2-4-23(16)29-26(32)25(20-9-10-20)19-7-5-18(6-8-19)21-13-22(27)15-28-14-21/h2-8,13-15,20,25H,9-12H2,1H3,(H,29,32)(H,30,31)
InChIKeyHXEPQIRPNXEGTF-UHFFFAOYSA-N
XLogP5.86
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopropylacetyl]amino]-2-methylphenyl]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

Related Compounds

3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclohexylacetyl]amino]-2-methylphenyl]propanoic acid
CID 121426962
3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-(1-methyl-2-oxopyrrolidin-3-yl)acetyl]amino]-2-methylphenyl]propanoic acid
CID 155529702
3-[3-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 121417164
3-[3-[[2-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid
CID 121426960
3-[3-[[2-cyclopentyl-2-[4-(5-fluoro-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 121426879
3-[3-[[2-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid;ethane
CID 145102022
3-[3-[[(2R)-2-cyclopentyl-2-[4-(5-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 121417074
(2S)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]-2-methylpropanoic acid
CID 121417048
(2R)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]-2-methylpropanoic acid
CID 121417195
3-[3-[[2-[2-chloro-4-(5-chloro-3-pyridinyl)-5-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid
CID 121426916
3-[3-[[(2R)-2-[4-(5-chloro-3-pyridinyl)-2,5-difluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid
CID 121417219
3-[3-[[2-[4-(5-chloro-3-pyridinyl)-2,5-difluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid
CID 121426888

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopropylacetyl]amino]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopropylacetyl]amino]-2-methylphenyl]propanoic acid (CID 121417224) is 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopropylacetyl]amino]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopropylacetyl]amino]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopropylacetyl]amino]-2-methylphenyl]propanoic acid is Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2cncc(Cl)c2)cc1)C1CC1.
What is the InChIKey of 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopropylacetyl]amino]-2-methylphenyl]propanoic acid?
The InChIKey is HXEPQIRPNXEGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O3/c1-16-17(11-12-24(30)31)3-2-4-23(16)29-26(32)25(20-9-10-20)19-7-5-18(6-8-19)21-13-22(27)15-28-14-21/h2-8,13-15,20,25H,9-12H2,1H3,(H,29,32)(H,30,31).
What are the key properties of 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopropylacetyl]amino]-2-methylphenyl]propanoic acid?
3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopropylacetyl]amino]-2-methylphenyl]propanoic acid has a molecular weight of 448.95 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopropylacetyl]amino]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 121417224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).