3-[3-amino-4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoic acid

C20H25NO5 — CID 146217527

IUPAC3-[3-amino-4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoic acid
SMILESCCOCc1cc(OC)c(-c2ccc(CCC(=O)O)cc2N)c(OC)c1
InChIInChI=1S/C20H25NO5/c1-4-26-12-14-10-17(24-2)20(18(11-14)25-3)15-7-5-13(9-16(15)21)6-8-19(22)23/h5,7,9-11H,4,6,8,12,21H2,1-3H3,(H,22,23)
InChIKeyJVOBATKZPRQYRV-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.51
Rot. Bonds9

About 3-[3-amino-4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoic acid

3-[3-amino-4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoic acid (PubChem CID 146217527) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is 3-[3-amino-4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoic acid
PubChem CID146217527
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name3-[3-amino-4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoic acid
SMILESCCOCc1cc(OC)c(-c2ccc(CCC(=O)O)cc2N)c(OC)c1
InChIInChI=1S/C20H25NO5/c1-4-26-12-14-10-17(24-2)20(18(11-14)25-3)15-7-5-13(9-16(15)21)6-8-19(22)23/h5,7,9-11H,4,6,8,12,21H2,1-3H3,(H,22,23)
InChIKeyJVOBATKZPRQYRV-UHFFFAOYSA-N
XLogP3.51
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(3-amino-4-ethoxycarbonylphenyl)propanoic acid
CID 134645166
3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid
CID 121016138
3-(3-amino-4-methylphenyl)propanoic acid
CID 46948732
3-(3-amino-4-butoxyphenyl)propanoic acid
CID 82152584
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
3-[4-methoxy-3-(2-methoxy-4-methylphenyl)phenyl]propanoic acid
CID 167844333
3-(4-ethyl-2-methoxyphenyl)propanoic acid
CID 91883544
4-(4-ethoxy-3-methoxyphenyl)butanoic acid
CID 82265678
3-(3-amino-4-methoxyphenyl)-N-ethylpropanamide
CID 39245446
3-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044401
3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid
CID 67624266
3-(3-amino-4-methoxyphenyl)-N,N-dibutylpropanamide
CID 82071433

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-amino-4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoic acid (CID 146217527) is 3-[3-amino-4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoic acid is CCOCc1cc(OC)c(-c2ccc(CCC(=O)O)cc2N)c(OC)c1.
What is the InChIKey of 3-[3-amino-4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoic acid?
The InChIKey is JVOBATKZPRQYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5/c1-4-26-12-14-10-17(24-2)20(18(11-14)25-3)15-7-5-13(9-16(15)21)6-8-19(22)23/h5,7,9-11H,4,6,8,12,21H2,1-3H3,(H,22,23).
What are the key properties of 3-[3-amino-4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoic acid?
3-[3-amino-4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoic acid has a molecular weight of 359.42 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoic acid is sourced from PubChem (CID 146217527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).