3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[methyl-[2-(2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;ethane

C26H31N3O4 — CID 156728763

IUPAC3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[methyl-[2-(2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;ethane
SMILESCC.Cc1cccc(C)c1-c1cncc(C(CC(=O)O)N(C)C(=O)Cn2ccccc2=O)c1
InChIInChI=1S/C24H25N3O4.C2H6/c1-16-7-6-8-17(2)24(16)19-11-18(13-25-14-19)20(12-23(30)31)26(3)22(29)15-27-10-5-4-9-21(27)28;1-2/h4-11,13-14,20H,12,15H2,1-3H3,(H,30,31);1-2H3
InChIKeyQMZBSYHOKXDTNC-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.23
Rot. Bonds7

About 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[methyl-[2-(2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;ethane

3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[methyl-[2-(2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;ethane (PubChem CID 156728763) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[methyl-[2-(2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;ethane.

Molecular Properties

Compound Name3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[methyl-[2-(2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;ethane
PubChem CID156728763
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[methyl-[2-(2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;ethane
SMILESCC.Cc1cccc(C)c1-c1cncc(C(CC(=O)O)N(C)C(=O)Cn2ccccc2=O)c1
InChIInChI=1S/C24H25N3O4.C2H6/c1-16-7-6-8-17(2)24(16)19-11-18(13-25-14-19)20(12-23(30)31)26(3)22(29)15-27-10-5-4-9-21(27)28;1-2/h4-11,13-14,20H,12,15H2,1-3H3,(H,30,31);1-2H3
InChIKeyQMZBSYHOKXDTNC-UHFFFAOYSA-N
XLogP4.23
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[methyl-[2-(2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;ethane?
The IUPAC name of 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[methyl-[2-(2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;ethane (CID 156728763) is 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[methyl-[2-(2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;ethane.
What is the SMILES notation for 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[methyl-[2-(2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;ethane?
The canonical SMILES for 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[methyl-[2-(2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;ethane is CC.Cc1cccc(C)c1-c1cncc(C(CC(=O)O)N(C)C(=O)Cn2ccccc2=O)c1.
What is the InChIKey of 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[methyl-[2-(2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;ethane?
The InChIKey is QMZBSYHOKXDTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4.C2H6/c1-16-7-6-8-17(2)24(16)19-11-18(13-25-14-19)20(12-23(30)31)26(3)22(29)15-27-10-5-4-9-21(27)28;1-2/h4-11,13-14,20H,12,15H2,1-3H3,(H,30,31);1-2H3.
What are the key properties of 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[methyl-[2-(2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;ethane?
3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[methyl-[2-(2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;ethane has a molecular weight of 449.55 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[methyl-[2-(2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;ethane is sourced from PubChem (CID 156728763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).