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

C18H21NO4S — CID 119232009

IUPAC2-[(4-ethoxyphenyl)methyl]-3-[(3-methylthiophene-2-carbonyl)amino]propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)c2sccc2C)C(=O)O)cc1
InChIInChI=1S/C18H21NO4S/c1-3-23-15-6-4-13(5-7-15)10-14(18(21)22)11-19-17(20)16-12(2)8-9-24-16/h4-9,14H,3,10-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyODXXQOILTWOWSL-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.13
Rot. Bonds8

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

2-[(4-ethoxyphenyl)methyl]-3-[(3-methylthiophene-2-carbonyl)amino]propanoic acid (PubChem CID 119232009) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-3-[(3-methylthiophene-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-3-[(3-methylthiophene-2-carbonyl)amino]propanoic acid
PubChem CID119232009
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name2-[(4-ethoxyphenyl)methyl]-3-[(3-methylthiophene-2-carbonyl)amino]propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)c2sccc2C)C(=O)O)cc1
InChIInChI=1S/C18H21NO4S/c1-3-23-15-6-4-13(5-7-15)10-14(18(21)22)11-19-17(20)16-12(2)8-9-24-16/h4-9,14H,3,10-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyODXXQOILTWOWSL-UHFFFAOYSA-N
XLogP3.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(3,5-dimethylfuran-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232112
2-[(4-ethoxyphenyl)methyl]-3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 119232304
2-(benzamidomethyl)-3-(4-ethoxyphenyl)propanoic acid
CID 119231910
2-[(4-ethoxyphenyl)methyl]-3-(furan-2-carbonylamino)propanoic acid
CID 119232251
2-[[(4-acetylthiophene-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232308
2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid
CID 119231907
2-[(cyclobutanecarbonylamino)methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232269
2-[(4-ethoxyphenyl)methyl]-3-[(2-phenoxyacetyl)amino]propanoic acid
CID 119232217
2-[(4-ethoxyphenyl)methyl]-3-[(2-methyl-4-nitrobenzoyl)amino]propanoic acid
CID 119232306
2-[(4-ethoxyphenyl)methyl]-3-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]propanoic acid
CID 119232157
2-[(4-ethoxyphenyl)methyl]-3-[(6-methoxypyridazine-3-carbonyl)amino]propanoic acid
CID 119232158
2-[(4-ethoxyphenyl)methyl]-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid
CID 119232040

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methyl]-3-[(3-methylthiophene-2-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-3-[(3-methylthiophene-2-carbonyl)amino]propanoic acid (CID 119232009) is 2-[(4-ethoxyphenyl)methyl]-3-[(3-methylthiophene-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-3-[(3-methylthiophene-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-3-[(3-methylthiophene-2-carbonyl)amino]propanoic acid is CCOc1ccc(CC(CNC(=O)c2sccc2C)C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-3-[(3-methylthiophene-2-carbonyl)amino]propanoic acid?
The InChIKey is ODXXQOILTWOWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-3-23-15-6-4-13(5-7-15)10-14(18(21)22)11-19-17(20)16-12(2)8-9-24-16/h4-9,14H,3,10-11H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-3-[(3-methylthiophene-2-carbonyl)amino]propanoic acid?
2-[(4-ethoxyphenyl)methyl]-3-[(3-methylthiophene-2-carbonyl)amino]propanoic acid has a molecular weight of 347.44 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methyl]-3-[(3-methylthiophene-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119232009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).