3-(3,4-dimethoxyphenyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid

C17H20N2O5S — CID 119166971

IUPAC3-(3,4-dimethoxyphenyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)CCc2cscn2)cc1OC
InChIInChI=1S/C17H20N2O5S/c1-23-14-5-3-11(7-15(14)24-2)13(8-17(21)22)19-16(20)6-4-12-9-25-10-18-12/h3,5,7,9-10,13H,4,6,8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyIUGWBDFRQSSFDI-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.43
Rot. Bonds9

About 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid

3-(3,4-dimethoxyphenyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid (PubChem CID 119166971) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
PubChem CID119166971
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name3-(3,4-dimethoxyphenyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)CCc2cscn2)cc1OC
InChIInChI=1S/C17H20N2O5S/c1-23-14-5-3-11(7-15(14)24-2)13(8-17(21)22)19-16(20)6-4-12-9-25-10-18-12/h3,5,7,9-10,13H,4,6,8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyIUGWBDFRQSSFDI-UHFFFAOYSA-N
XLogP2.43
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid
CID 45433011
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3-(3,4-dimethoxyphenyl)-3-(4-methoxypentanoylamino)propanoic acid
CID 120512487
(3R)-3-(3,4-dimethoxyphenyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid
CID 97209272
ethyl (3S)-3-pyridin-3-yl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate
CID 146150565
(3S)-3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid
CID 51519338
3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid
CID 45461382
3-(3,4-dimethoxyphenyl)-N-[(2S)-3-methyl-1-(1,3-thiazol-4-yl)butan-2-yl]propanamide
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3-(3,4-dimethoxyphenyl)-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 119166945
1-(3,4-dimethoxyphenyl)-N-(1,3-thiazol-4-ylmethyl)propan-1-amine
CID 63830557
(3R)-3-amino-3-(3,4-dimethoxyphenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 125444046
3-(3,4-dimethoxyphenyl)-3-[3-(1H-indol-5-yl)propanoylamino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid (CID 119166971) is 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)CCc2cscn2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid?
The InChIKey is IUGWBDFRQSSFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-23-14-5-3-11(7-15(14)24-2)13(8-17(21)22)19-16(20)6-4-12-9-25-10-18-12/h3,5,7,9-10,13H,4,6,8H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid?
3-(3,4-dimethoxyphenyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid has a molecular weight of 364.42 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 119166971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).