3-amino-3-[5-(2,6-dimethylphenyl)-2-methoxyphenyl]propanoic acid

C18H21NO3 — CID 135367082

IUPAC3-amino-3-[5-(2,6-dimethylphenyl)-2-methoxyphenyl]propanoic acid
SMILESCOc1ccc(-c2c(C)cccc2C)cc1C(N)CC(=O)O
InChIInChI=1S/C18H21NO3/c1-11-5-4-6-12(2)18(11)13-7-8-16(22-3)14(9-13)15(19)10-17(20)21/h4-9,15H,10,19H2,1-3H3,(H,20,21)
InChIKeyOGEZLGAHNQRNFE-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.45
Rot. Bonds5

About 3-amino-3-[5-(2,6-dimethylphenyl)-2-methoxyphenyl]propanoic acid

3-amino-3-[5-(2,6-dimethylphenyl)-2-methoxyphenyl]propanoic acid (PubChem CID 135367082) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-amino-3-[5-(2,6-dimethylphenyl)-2-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[5-(2,6-dimethylphenyl)-2-methoxyphenyl]propanoic acid
PubChem CID135367082
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name3-amino-3-[5-(2,6-dimethylphenyl)-2-methoxyphenyl]propanoic acid
SMILESCOc1ccc(-c2c(C)cccc2C)cc1C(N)CC(=O)O
InChIInChI=1S/C18H21NO3/c1-11-5-4-6-12(2)18(11)13-7-8-16(22-3)14(9-13)15(19)10-17(20)21/h4-9,15H,10,19H2,1-3H3,(H,20,21)
InChIKeyOGEZLGAHNQRNFE-UHFFFAOYSA-N
XLogP3.45
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-[2-methoxy-5-(methoxymethyl)phenyl]propanoic acid
CID 117350559
(3S)-3-amino-3-[3-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 135366920
3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid
CID 84802119
(3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid
CID 131076446
(3S)-3-amino-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoic acid
CID 135366884
3-amino-3-(3-methoxy-2-methylsulfonylphenyl)propanoic acid
CID 117435625
3-amino-3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
CID 117401252
3-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117366506
(3R)-3-amino-3-(3-methoxy-2-propoxyphenyl)propanoic acid
CID 9152418
3-amino-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117350574
3-amino-3-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid
CID 84691033
(3R)-3-amino-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
CID 139580030

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[5-(2,6-dimethylphenyl)-2-methoxyphenyl]propanoic acid?
The IUPAC name of 3-amino-3-[5-(2,6-dimethylphenyl)-2-methoxyphenyl]propanoic acid (CID 135367082) is 3-amino-3-[5-(2,6-dimethylphenyl)-2-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[5-(2,6-dimethylphenyl)-2-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[5-(2,6-dimethylphenyl)-2-methoxyphenyl]propanoic acid is COc1ccc(-c2c(C)cccc2C)cc1C(N)CC(=O)O.
What is the InChIKey of 3-amino-3-[5-(2,6-dimethylphenyl)-2-methoxyphenyl]propanoic acid?
The InChIKey is OGEZLGAHNQRNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-11-5-4-6-12(2)18(11)13-7-8-16(22-3)14(9-13)15(19)10-17(20)21/h4-9,15H,10,19H2,1-3H3,(H,20,21).
What are the key properties of 3-amino-3-[5-(2,6-dimethylphenyl)-2-methoxyphenyl]propanoic acid?
3-amino-3-[5-(2,6-dimethylphenyl)-2-methoxyphenyl]propanoic acid has a molecular weight of 299.37 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[5-(2,6-dimethylphenyl)-2-methoxyphenyl]propanoic acid is sourced from PubChem (CID 135367082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).