3-(2,6-dimethoxyphenyl)-2-[methyl(2-phenylethyl)amino]propanoic acid

C20H25NO4 — CID 90704143

IUPAC3-(2,6-dimethoxyphenyl)-2-[methyl(2-phenylethyl)amino]propanoic acid
SMILESCOc1cccc(OC)c1CC(C(=O)O)N(C)CCc1ccccc1
InChIInChI=1S/C20H25NO4/c1-21(13-12-15-8-5-4-6-9-15)17(20(22)23)14-16-18(24-2)10-7-11-19(16)25-3/h4-11,17H,12-14H2,1-3H3,(H,22,23)
InChIKeyIFIUVHUCGNOKIQ-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.87
Rot. Bonds9

About 3-(2,6-dimethoxyphenyl)-2-[methyl(2-phenylethyl)amino]propanoic acid

3-(2,6-dimethoxyphenyl)-2-[methyl(2-phenylethyl)amino]propanoic acid (PubChem CID 90704143) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 3-(2,6-dimethoxyphenyl)-2-[methyl(2-phenylethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(2,6-dimethoxyphenyl)-2-[methyl(2-phenylethyl)amino]propanoic acid
PubChem CID90704143
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name3-(2,6-dimethoxyphenyl)-2-[methyl(2-phenylethyl)amino]propanoic acid
SMILESCOc1cccc(OC)c1CC(C(=O)O)N(C)CCc1ccccc1
InChIInChI=1S/C20H25NO4/c1-21(13-12-15-8-5-4-6-9-15)17(20(22)23)14-16-18(24-2)10-7-11-19(16)25-3/h4-11,17H,12-14H2,1-3H3,(H,22,23)
InChIKeyIFIUVHUCGNOKIQ-UHFFFAOYSA-N
XLogP2.87
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,6-dimethoxyphenyl) 2-[methyl(2-phenylethyl)amino]propanoate
CID 57296418
2-[methyl(2-phenylethyl)amino]-1-phenylpropan-1-one
CID 65487247
3-methoxy-2-(2-phenylethyl)phenol
CID 44887037
2-(2-methoxy-5-methylphenyl)-2-[methyl(2-phenylethyl)amino]acetic acid
CID 50973820
N-(2-aminoethyl)-2-(2,6-dimethoxyphenyl)-N-(2-phenylethyl)acetamide
CID 120885592
2-[2-(4-methoxyphenyl)ethyl-methylamino]propanoic acid
CID 62638720
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
methyl 2-methyl-3-[methyl(2-phenylethyl)amino]butanoate
CID 79414965
2-[(2-methoxyphenyl)methyl]-4-phenylbutanoic acid
CID 79422266
2-[2-(4-methoxyphenyl)ethyl-methylamino]propanoic acid;hydrochloride
CID 119913768
(2S)-2-[(2-methoxyphenyl)methyl-methylamino]-4-methylpentanoic acid
CID 70067664
(2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid
CID 54255696

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethoxyphenyl)-2-[methyl(2-phenylethyl)amino]propanoic acid?
The IUPAC name of 3-(2,6-dimethoxyphenyl)-2-[methyl(2-phenylethyl)amino]propanoic acid (CID 90704143) is 3-(2,6-dimethoxyphenyl)-2-[methyl(2-phenylethyl)amino]propanoic acid.
What is the SMILES notation for 3-(2,6-dimethoxyphenyl)-2-[methyl(2-phenylethyl)amino]propanoic acid?
The canonical SMILES for 3-(2,6-dimethoxyphenyl)-2-[methyl(2-phenylethyl)amino]propanoic acid is COc1cccc(OC)c1CC(C(=O)O)N(C)CCc1ccccc1.
What is the InChIKey of 3-(2,6-dimethoxyphenyl)-2-[methyl(2-phenylethyl)amino]propanoic acid?
The InChIKey is IFIUVHUCGNOKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-21(13-12-15-8-5-4-6-9-15)17(20(22)23)14-16-18(24-2)10-7-11-19(16)25-3/h4-11,17H,12-14H2,1-3H3,(H,22,23).
What are the key properties of 3-(2,6-dimethoxyphenyl)-2-[methyl(2-phenylethyl)amino]propanoic acid?
3-(2,6-dimethoxyphenyl)-2-[methyl(2-phenylethyl)amino]propanoic acid has a molecular weight of 343.42 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethoxyphenyl)-2-[methyl(2-phenylethyl)amino]propanoic acid is sourced from PubChem (CID 90704143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).