2-[(4-ethoxyphenyl)methyl]-3-[(6-methoxypyridazine-3-carbonyl)amino]propanoic acid

C18H21N3O5 — CID 119232158

IUPAC2-[(4-ethoxyphenyl)methyl]-3-[(6-methoxypyridazine-3-carbonyl)amino]propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)c2ccc(OC)nn2)C(=O)O)cc1
InChIInChI=1S/C18H21N3O5/c1-3-26-14-6-4-12(5-7-14)10-13(18(23)24)11-19-17(22)15-8-9-16(25-2)21-20-15/h4-9,13H,3,10-11H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyZYWSDLHRZMAIMP-UHFFFAOYSA-N
MW359.38 g/mol
LogP1.56
Rot. Bonds9

About 2-[(4-ethoxyphenyl)methyl]-3-[(6-methoxypyridazine-3-carbonyl)amino]propanoic acid

2-[(4-ethoxyphenyl)methyl]-3-[(6-methoxypyridazine-3-carbonyl)amino]propanoic acid (PubChem CID 119232158) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-3-[(6-methoxypyridazine-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-3-[(6-methoxypyridazine-3-carbonyl)amino]propanoic acid
PubChem CID119232158
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name2-[(4-ethoxyphenyl)methyl]-3-[(6-methoxypyridazine-3-carbonyl)amino]propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)c2ccc(OC)nn2)C(=O)O)cc1
InChIInChI=1S/C18H21N3O5/c1-3-26-14-6-4-12(5-7-14)10-13(18(23)24)11-19-17(22)15-8-9-16(25-2)21-20-15/h4-9,13H,3,10-11H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyZYWSDLHRZMAIMP-UHFFFAOYSA-N
XLogP1.56
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzamidomethyl)-3-(4-ethoxyphenyl)propanoic acid
CID 119231910
2-[(4-ethoxyphenyl)methyl]-3-(furan-2-carbonylamino)propanoic acid
CID 119232251
2-[[(3,5-dimethylfuran-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232112
2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid
CID 119231907
2-[(4-ethoxyphenyl)methyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]propanoic acid
CID 119232164
2-[(4-ethoxyphenyl)methyl]-3-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]propanoic acid
CID 119232157
2-[(4-ethoxyphenyl)methyl]-3-[(3-methylthiophene-2-carbonyl)amino]propanoic acid
CID 119232009
2-[(4-ethoxyphenyl)methyl]-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid
CID 119232040
2-[(4-ethoxyphenyl)methyl]-3-[(1-propylpyrazole-4-carbonyl)amino]propanoic acid
CID 120524941
2-[(4-ethoxyphenyl)methyl]-3-[(2-phenoxyacetyl)amino]propanoic acid
CID 119232217
2-[(4-ethoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid
CID 120524925
2-benzyl-3-[[2-(4-ethoxyphenoxy)acetyl]amino]propanoic acid
CID 119233936

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methyl]-3-[(6-methoxypyridazine-3-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-3-[(6-methoxypyridazine-3-carbonyl)amino]propanoic acid (CID 119232158) is 2-[(4-ethoxyphenyl)methyl]-3-[(6-methoxypyridazine-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-3-[(6-methoxypyridazine-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-3-[(6-methoxypyridazine-3-carbonyl)amino]propanoic acid is CCOc1ccc(CC(CNC(=O)c2ccc(OC)nn2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-3-[(6-methoxypyridazine-3-carbonyl)amino]propanoic acid?
The InChIKey is ZYWSDLHRZMAIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-3-26-14-6-4-12(5-7-14)10-13(18(23)24)11-19-17(22)15-8-9-16(25-2)21-20-15/h4-9,13H,3,10-11H2,1-2H3,(H,19,22)(H,23,24).
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-3-[(6-methoxypyridazine-3-carbonyl)amino]propanoic acid?
2-[(4-ethoxyphenyl)methyl]-3-[(6-methoxypyridazine-3-carbonyl)amino]propanoic acid has a molecular weight of 359.38 g/mol, XLogP of 1.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methyl]-3-[(6-methoxypyridazine-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119232158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).