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

C19H21NO5S — CID 119232308

IUPAC2-[[(4-acetylthiophene-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)c2cc(C(C)=O)cs2)C(=O)O)cc1
InChIInChI=1S/C19H21NO5S/c1-3-25-16-6-4-13(5-7-16)8-14(19(23)24)10-20-18(22)17-9-15(11-26-17)12(2)21/h4-7,9,11,14H,3,8,10H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyLAIYFTQYHQFSAV-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.02
Rot. Bonds9

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

2-[[(4-acetylthiophene-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid (PubChem CID 119232308) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[[(4-acetylthiophene-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(4-acetylthiophene-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
PubChem CID119232308
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name2-[[(4-acetylthiophene-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)c2cc(C(C)=O)cs2)C(=O)O)cc1
InChIInChI=1S/C19H21NO5S/c1-3-25-16-6-4-13(5-7-16)8-14(19(23)24)10-20-18(22)17-9-15(11-26-17)12(2)21/h4-7,9,11,14H,3,8,10H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyLAIYFTQYHQFSAV-UHFFFAOYSA-N
XLogP3.02
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(3-methylthiophene-2-carbonyl)amino]propanoic acid
CID 119232009
2-[[(4-acetylthiophene-2-carbonyl)amino]methyl]-4-methylpentanoic acid
CID 119253768
2-[(4-ethoxyphenyl)methyl]-3-(furan-2-carbonylamino)propanoic acid
CID 119232251
2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid
CID 119231907
2-[(4-ethoxyphenyl)methyl]-3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]propanoic acid
CID 166224815
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-[(6-methoxypyridazine-3-carbonyl)amino]propanoic acid
CID 119232158
2-[(4-ethoxyphenyl)methyl]-3-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]propanoic acid
CID 119232157

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-acetylthiophene-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid?
The IUPAC name of 2-[[(4-acetylthiophene-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid (CID 119232308) is 2-[[(4-acetylthiophene-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[(4-acetylthiophene-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid?
The canonical SMILES for 2-[[(4-acetylthiophene-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid is CCOc1ccc(CC(CNC(=O)c2cc(C(C)=O)cs2)C(=O)O)cc1.
What is the InChIKey of 2-[[(4-acetylthiophene-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid?
The InChIKey is LAIYFTQYHQFSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-3-25-16-6-4-13(5-7-16)8-14(19(23)24)10-20-18(22)17-9-15(11-26-17)12(2)21/h4-7,9,11,14H,3,8,10H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 2-[[(4-acetylthiophene-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid?
2-[[(4-acetylthiophene-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid has a molecular weight of 375.45 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-acetylthiophene-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 119232308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).