2-[(4-ethoxyphenyl)methyl]-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid

C17H21N3O4 — CID 119232040

IUPAC2-[(4-ethoxyphenyl)methyl]-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)c2cnn(C)c2)C(=O)O)cc1
InChIInChI=1S/C17H21N3O4/c1-3-24-15-6-4-12(5-7-15)8-13(17(22)23)9-18-16(21)14-10-19-20(2)11-14/h4-7,10-11,13H,3,8-9H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyZHVXIDFCMSXXMO-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.49
Rot. Bonds8

About 2-[(4-ethoxyphenyl)methyl]-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid

2-[(4-ethoxyphenyl)methyl]-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid (PubChem CID 119232040) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid
PubChem CID119232040
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-[(4-ethoxyphenyl)methyl]-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)c2cnn(C)c2)C(=O)O)cc1
InChIInChI=1S/C17H21N3O4/c1-3-24-15-6-4-12(5-7-15)8-13(17(22)23)9-18-16(21)14-10-19-20(2)11-14/h4-7,10-11,13H,3,8-9H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyZHVXIDFCMSXXMO-UHFFFAOYSA-N
XLogP1.49
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-ethoxyphenyl)methyl]-3-[(1-propylpyrazole-4-carbonyl)amino]propanoic acid
CID 120524941
2-(benzamidomethyl)-3-(4-ethoxyphenyl)propanoic acid
CID 119231910
2-[[(3,5-dimethylfuran-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232112
2-[(4-ethoxyphenyl)methyl]-3-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]propanoic acid
CID 119232157
N'-[4-[(4-ethoxyphenoxy)methyl]benzoyl]-1-methylpyrazole-4-carbohydrazide
CID 9277379
2-[(4-ethoxyphenyl)methyl]-3-(pyrazolo[1,5-a]pyridine-3-carbonylamino)propanoic acid
CID 119231994
2-[(4-ethoxyphenyl)methyl]-3-(furan-2-carbonylamino)propanoic acid
CID 119232251
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-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid
CID 119231907
2-[(4-ethoxyphenyl)methyl]-3-[(6-methoxypyridazine-3-carbonyl)amino]propanoic acid
CID 119232158
2-[(4-ethoxyphenyl)methyl]-3-[(3-methylthiophene-2-carbonyl)amino]propanoic acid
CID 119232009

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methyl]-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid (CID 119232040) is 2-[(4-ethoxyphenyl)methyl]-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid is CCOc1ccc(CC(CNC(=O)c2cnn(C)c2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid?
The InChIKey is ZHVXIDFCMSXXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-3-24-15-6-4-12(5-7-15)8-13(17(22)23)9-18-16(21)14-10-19-20(2)11-14/h4-7,10-11,13H,3,8-9H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid?
2-[(4-ethoxyphenyl)methyl]-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid has a molecular weight of 331.37 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methyl]-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119232040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).