3-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid

C29H34N2O4 — CID 11677234

IUPAC3-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid
SMILESCCCC(Oc1ccc(-c2ccc(CC(C)C)cc2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C29H34N2O4/c1-4-5-27(23-10-12-24(13-11-23)29(34)30-17-16-28(32)33)35-25-14-15-26(31-19-25)22-8-6-21(7-9-22)18-20(2)3/h6-15,19-20,27H,4-5,16-18H2,1-3H3,(H,30,34)(H,32,33)
InChIKeyAREUABAZAWIIIU-UHFFFAOYSA-N
MW474.60 g/mol
LogP6.07
Rot. Bonds12

About 3-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid

3-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid (PubChem CID 11677234) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is 3-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid
PubChem CID11677234
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name3-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid
SMILESCCCC(Oc1ccc(-c2ccc(CC(C)C)cc2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C29H34N2O4/c1-4-5-27(23-10-12-24(13-11-23)29(34)30-17-16-28(32)33)35-25-14-15-26(31-19-25)22-8-6-21(7-9-22)18-20(2)3/h6-15,19-20,27H,4-5,16-18H2,1-3H3,(H,30,34)(H,32,33)
InChIKeyAREUABAZAWIIIU-UHFFFAOYSA-N
XLogP6.07
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid (CID 11677234) is 3-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid is CCCC(Oc1ccc(-c2ccc(CC(C)C)cc2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid?
The InChIKey is AREUABAZAWIIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-4-5-27(23-10-12-24(13-11-23)29(34)30-17-16-28(32)33)35-25-14-15-26(31-19-25)22-8-6-21(7-9-22)18-20(2)3/h6-15,19-20,27H,4-5,16-18H2,1-3H3,(H,30,34)(H,32,33).
What are the key properties of 3-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid has a molecular weight of 474.60 g/mol, XLogP of 6.07, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11677234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).