3-[3-[[2-cyclohexyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid

C31H36N2O4 — CID 121426963

IUPAC3-[3-[[2-cyclohexyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCCOc1cncc(-c2ccc(C(C(=O)Nc3cccc(CCC(=O)O)c3C)C3CCCCC3)cc2)c1
InChIInChI=1S/C31H36N2O4/c1-3-37-27-18-26(19-32-20-27)23-12-14-25(15-13-23)30(24-8-5-4-6-9-24)31(36)33-28-11-7-10-22(21(28)2)16-17-29(34)35/h7,10-15,18-20,24,30H,3-6,8-9,16-17H2,1-2H3,(H,33,36)(H,34,35)
InChIKeySVNUAFJROXPWFA-UHFFFAOYSA-N
MW500.64 g/mol
LogP6.78
Rot. Bonds10

About 3-[3-[[2-cyclohexyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid

3-[3-[[2-cyclohexyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (PubChem CID 121426963) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is 3-[3-[[2-cyclohexyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-cyclohexyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
PubChem CID121426963
Molecular FormulaC31H36N2O4
Molecular Weight500.64 g/mol
Exact Mass500.27
IUPAC Name3-[3-[[2-cyclohexyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCCOc1cncc(-c2ccc(C(C(=O)Nc3cccc(CCC(=O)O)c3C)C3CCCCC3)cc2)c1
InChIInChI=1S/C31H36N2O4/c1-3-37-27-18-26(19-32-20-27)23-12-14-25(15-13-23)30(24-8-5-4-6-9-24)31(36)33-28-11-7-10-22(21(28)2)16-17-29(34)35/h7,10-15,18-20,24,30H,3-6,8-9,16-17H2,1-2H3,(H,33,36)(H,34,35)
InChIKeySVNUAFJROXPWFA-UHFFFAOYSA-N
XLogP6.78
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-cyclohexyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-cyclohexyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (CID 121426963) is 3-[3-[[2-cyclohexyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-cyclohexyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-cyclohexyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is CCOc1cncc(-c2ccc(C(C(=O)Nc3cccc(CCC(=O)O)c3C)C3CCCCC3)cc2)c1.
What is the InChIKey of 3-[3-[[2-cyclohexyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The InChIKey is SVNUAFJROXPWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O4/c1-3-37-27-18-26(19-32-20-27)23-12-14-25(15-13-23)30(24-8-5-4-6-9-24)31(36)33-28-11-7-10-22(21(28)2)16-17-29(34)35/h7,10-15,18-20,24,30H,3-6,8-9,16-17H2,1-2H3,(H,33,36)(H,34,35).
What are the key properties of 3-[3-[[2-cyclohexyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
3-[3-[[2-cyclohexyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid has a molecular weight of 500.64 g/mol, XLogP of 6.78, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-cyclohexyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 121426963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).