2-[(4-ethoxyphenyl)methyl]-3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]propanoic acid

C23H24N2O4S — CID 166224815

IUPAC2-[(4-ethoxyphenyl)methyl]-3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)c2cccc(-c3nc(C)cs3)c2)C(=O)O)cc1
InChIInChI=1S/C23H24N2O4S/c1-3-29-20-9-7-16(8-10-20)11-19(23(27)28)13-24-21(26)17-5-4-6-18(12-17)22-25-15(2)14-30-22/h4-10,12,14,19H,3,11,13H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyLNHJSCVDZBTDRT-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.19
Rot. Bonds9

About 2-[(4-ethoxyphenyl)methyl]-3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]propanoic acid

2-[(4-ethoxyphenyl)methyl]-3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]propanoic acid (PubChem CID 166224815) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]propanoic acid
PubChem CID166224815
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name2-[(4-ethoxyphenyl)methyl]-3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)c2cccc(-c3nc(C)cs3)c2)C(=O)O)cc1
InChIInChI=1S/C23H24N2O4S/c1-3-29-20-9-7-16(8-10-20)11-19(23(27)28)13-24-21(26)17-5-4-6-18(12-17)22-25-15(2)14-30-22/h4-10,12,14,19H,3,11,13H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyLNHJSCVDZBTDRT-UHFFFAOYSA-N
XLogP4.19
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4-ethoxyphenyl)methyl]-3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]propanoic acid with MolForge

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Related Compounds

2-(benzamidomethyl)-3-(4-ethoxyphenyl)propanoic acid
CID 119231910
N-[2-(methylamino)propyl]-3-(4-methyl-1,3-thiazol-2-yl)benzamide;dihydrochloride
CID 120828174
2-[[(3,5-dimethylfuran-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232112
2-[[(4-acetylthiophene-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232308
2-[(4-ethoxyphenyl)methyl]-3-[(3-methylthiophene-2-carbonyl)amino]propanoic acid
CID 119232009
3-(4-methyl-1,3-thiazol-2-yl)-N-(2-phenoxyethoxy)benzamide
CID 110354990
2-[(4-ethoxyphenyl)methyl]-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid
CID 119232040
4-methoxy-2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]butanoic acid
CID 120702327
4-ethoxy-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide
CID 54774049
2-[(4-ethoxyphenyl)methyl]-3-(furan-2-carbonylamino)propanoic acid
CID 119232251
2-[(4-ethoxyphenyl)methyl]-3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 119232304
2-[(4-ethoxyphenyl)methyl]-3-[(2-quinolin-8-ylacetyl)amino]propanoic acid
CID 120524947

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methyl]-3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]propanoic acid?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]propanoic acid (CID 166224815) is 2-[(4-ethoxyphenyl)methyl]-3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]propanoic acid is CCOc1ccc(CC(CNC(=O)c2cccc(-c3nc(C)cs3)c2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]propanoic acid?
The InChIKey is LNHJSCVDZBTDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-3-29-20-9-7-16(8-10-20)11-19(23(27)28)13-24-21(26)17-5-4-6-18(12-17)22-25-15(2)14-30-22/h4-10,12,14,19H,3,11,13H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]propanoic acid?
2-[(4-ethoxyphenyl)methyl]-3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]propanoic acid has a molecular weight of 424.52 g/mol, XLogP of 4.19, 9 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-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 166224815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).