3-(2-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid

C22H19ClN2O4 — CID 146076831

IUPAC3-(2-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid
SMILESO=C(NC(Cc1ccccc1Cl)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIInChI=1S/C22H19ClN2O4/c23-19-9-2-1-6-16(19)12-20(22(27)28)25-21(26)17-7-3-8-18(11-17)29-14-15-5-4-10-24-13-15/h1-11,13,20H,12,14H2,(H,25,26)(H,27,28)
InChIKeyNLCSQQHYZXHSGZ-UHFFFAOYSA-N
MW410.86 g/mol
LogP3.74
Rot. Bonds8

About 3-(2-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid

3-(2-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid (PubChem CID 146076831) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid
PubChem CID146076831
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC Name3-(2-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid
SMILESO=C(NC(Cc1ccccc1Cl)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIInChI=1S/C22H19ClN2O4/c23-19-9-2-1-6-16(19)12-20(22(27)28)25-21(26)17-7-3-8-18(11-17)29-14-15-5-4-10-24-13-15/h1-11,13,20H,12,14H2,(H,25,26)(H,27,28)
InChIKeyNLCSQQHYZXHSGZ-UHFFFAOYSA-N
XLogP3.74
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid?
The IUPAC name of 3-(2-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid (CID 146076831) is 3-(2-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-(2-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-(2-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid is O=C(NC(Cc1ccccc1Cl)C(=O)O)c1cccc(OCc2cccnc2)c1.
What is the InChIKey of 3-(2-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid?
The InChIKey is NLCSQQHYZXHSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4/c23-19-9-2-1-6-16(19)12-20(22(27)28)25-21(26)17-7-3-8-18(11-17)29-14-15-5-4-10-24-13-15/h1-11,13,20H,12,14H2,(H,25,26)(H,27,28).
What are the key properties of 3-(2-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid?
3-(2-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid has a molecular weight of 410.86 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid is sourced from PubChem (CID 146076831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).