3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid

C19H20FNO6 — CID 45432854

IUPAC3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)COc2ccccc2F)cc1OC
InChIInChI=1S/C19H20FNO6/c1-25-16-8-7-12(9-17(16)26-2)14(10-19(23)24)21-18(22)11-27-15-6-4-3-5-13(15)20/h3-9,14H,10-11H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyKPZDTMSYDZSPQU-UHFFFAOYSA-N
MW377.37 g/mol
LogP2.55
Rot. Bonds9

About 3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid

3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid (PubChem CID 45432854) has the molecular formula C19H20FNO6 and a molecular weight of 377.37 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid
PubChem CID45432854
Molecular FormulaC19H20FNO6
Molecular Weight377.37 g/mol
Exact Mass377.13
IUPAC Name3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)COc2ccccc2F)cc1OC
InChIInChI=1S/C19H20FNO6/c1-25-16-8-7-12(9-17(16)26-2)14(10-19(23)24)21-18(22)11-27-15-6-4-3-5-13(15)20/h3-9,14H,10-11H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyKPZDTMSYDZSPQU-UHFFFAOYSA-N
XLogP2.55
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dimethoxyphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoate
CID 3511694
methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoate
CID 40856382
methyl (3S)-3-[[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanoate
CID 51558007
N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-2-(2-methylphenoxy)acetamide
CID 99993393
3-(4-tert-butylphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid
CID 3992171
(3R)-3-(4-tert-butylphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid
CID 7045026
3-(4-ethoxyphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid
CID 3938884
3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid
CID 45433011
3-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 45432859
methyl (3R)-3-(4-fluorophenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoate
CID 51967900
2-[[2-(2-fluorophenoxy)acetyl]amino]butanedioic acid
CID 78910308
(3S)-3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 7045094

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid (CID 45432854) is 3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)COc2ccccc2F)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid?
The InChIKey is KPZDTMSYDZSPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO6/c1-25-16-8-7-12(9-17(16)26-2)14(10-19(23)24)21-18(22)11-27-15-6-4-3-5-13(15)20/h3-9,14H,10-11H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid?
3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid has a molecular weight of 377.37 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid is sourced from PubChem (CID 45432854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).