(2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid

C23H23N3O6 — CID 95394900

IUPAC(2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2ccc(=O)n(CC(=O)N[C@H](Cc3ccccc3)C(=O)O)n2)cc1OC
InChIInChI=1S/C23H23N3O6/c1-31-19-10-8-16(13-20(19)32-2)17-9-11-22(28)26(25-17)14-21(27)24-18(23(29)30)12-15-6-4-3-5-7-15/h3-11,13,18H,12,14H2,1-2H3,(H,24,27)(H,29,30)/t18-/m1/s1
InChIKeyVYTVVDSDIJEJEF-GOSISDBHSA-N
MW437.45 g/mol
LogP1.74
Rot. Bonds9

About (2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid

(2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 95394900) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is (2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
PubChem CID95394900
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name(2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2ccc(=O)n(CC(=O)N[C@H](Cc3ccccc3)C(=O)O)n2)cc1OC
InChIInChI=1S/C23H23N3O6/c1-31-19-10-8-16(13-20(19)32-2)17-9-11-22(28)26(25-17)14-21(27)24-18(23(29)30)12-15-6-4-3-5-7-15/h3-11,13,18H,12,14H2,1-2H3,(H,24,27)(H,29,30)/t18-/m1/s1
InChIKeyVYTVVDSDIJEJEF-GOSISDBHSA-N
XLogP1.74
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid
CID 53369781
(2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid
CID 95394973
(2S)-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 52901301
(2R)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 95196545
N-(3-oxo-1-phenylbutan-2-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 75479453
N-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 3224542
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 121050274
N-benzyl-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide
CID 51048621
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 6620516
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 7660007
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 51044533
(2S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 51053788

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid (CID 95394900) is (2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid is COc1ccc(-c2ccc(=O)n(CC(=O)N[C@H](Cc3ccccc3)C(=O)O)n2)cc1OC.
What is the InChIKey of (2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is VYTVVDSDIJEJEF-GOSISDBHSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-31-19-10-8-16(13-20(19)32-2)17-9-11-22(28)26(25-17)14-21(27)24-18(23(29)30)12-15-6-4-3-5-7-15/h3-11,13,18H,12,14H2,1-2H3,(H,24,27)(H,29,30)/t18-/m1/s1.
What are the key properties of (2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 437.45 g/mol, XLogP of 1.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 95394900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).