3-(3,4-dimethoxyphenyl)-3-(4-methoxypentanoylamino)propanoic acid

C17H25NO6 — CID 120512487

IUPAC3-(3,4-dimethoxyphenyl)-3-(4-methoxypentanoylamino)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)CCC(C)OC)cc1OC
InChIInChI=1S/C17H25NO6/c1-11(22-2)5-8-16(19)18-13(10-17(20)21)12-6-7-14(23-3)15(9-12)24-4/h6-7,9,11,13H,5,8,10H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyKEBZLUMTQXMZAX-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.15
Rot. Bonds10

About 3-(3,4-dimethoxyphenyl)-3-(4-methoxypentanoylamino)propanoic acid

3-(3,4-dimethoxyphenyl)-3-(4-methoxypentanoylamino)propanoic acid (PubChem CID 120512487) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-(4-methoxypentanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-(4-methoxypentanoylamino)propanoic acid
PubChem CID120512487
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Name3-(3,4-dimethoxyphenyl)-3-(4-methoxypentanoylamino)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)CCC(C)OC)cc1OC
InChIInChI=1S/C17H25NO6/c1-11(22-2)5-8-16(19)18-13(10-17(20)21)12-6-7-14(23-3)15(9-12)24-4/h6-7,9,11,13H,5,8,10H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyKEBZLUMTQXMZAX-UHFFFAOYSA-N
XLogP2.15
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid
CID 45433011
methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 120559435
3-(3,4-dimethoxyphenyl)-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 119166945
(3S)-3-(3,4-dimethoxyphenyl)-3-(3-thiophen-2-ylpropanoylamino)propanoic acid
CID 97201701
3-(2-acetamidopropanoylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 119167083
3-(3,4-dimethoxyphenyl)-3-[(2-propylsulfanylacetyl)amino]propanoic acid
CID 119166962
3-(3,4-dimethoxyphenyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
CID 119166971
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7010139
(3S)-3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid
CID 51519338
3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid
CID 45461382
(3R)-3-(3,4-dimethoxyphenyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid
CID 97209272
3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid
CID 45432854

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-(4-methoxypentanoylamino)propanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-(4-methoxypentanoylamino)propanoic acid (CID 120512487) is 3-(3,4-dimethoxyphenyl)-3-(4-methoxypentanoylamino)propanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-(4-methoxypentanoylamino)propanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-(4-methoxypentanoylamino)propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)CCC(C)OC)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-(4-methoxypentanoylamino)propanoic acid?
The InChIKey is KEBZLUMTQXMZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO6/c1-11(22-2)5-8-16(19)18-13(10-17(20)21)12-6-7-14(23-3)15(9-12)24-4/h6-7,9,11,13H,5,8,10H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-(4-methoxypentanoylamino)propanoic acid?
3-(3,4-dimethoxyphenyl)-3-(4-methoxypentanoylamino)propanoic acid has a molecular weight of 339.39 g/mol, XLogP of 2.15, 10 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-(4-methoxypentanoylamino)propanoic acid is sourced from PubChem (CID 120512487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).