3-amino-2-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid

C13H19NO4 — CID 117385837

IUPAC3-amino-2-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid
SMILESCCc1c(OC)ccc(C(CN)C(=O)O)c1OC
InChIInChI=1S/C13H19NO4/c1-4-8-11(17-2)6-5-9(12(8)18-3)10(7-14)13(15)16/h5-6,10H,4,7,14H2,1-3H3,(H,15,16)
InChIKeyUUYDVGDEQABTKS-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.39
Rot. Bonds6

About 3-amino-2-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid

3-amino-2-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid (PubChem CID 117385837) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-amino-2-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid
PubChem CID117385837
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-amino-2-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid
SMILESCCc1c(OC)ccc(C(CN)C(=O)O)c1OC
InChIInChI=1S/C13H19NO4/c1-4-8-11(17-2)6-5-9(12(8)18-3)10(7-14)13(15)16/h5-6,10H,4,7,14H2,1-3H3,(H,15,16)
InChIKeyUUYDVGDEQABTKS-UHFFFAOYSA-N
XLogP1.39
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-(3-ethyl-2-methoxyphenyl)propanoic acid
CID 117319647
2-amino-2-(2-ethyl-3,4-dimethoxyphenyl)acetic acid
CID 117350529
3-amino-2-(3-bromo-4-methoxy-2-methylphenyl)propanoic acid
CID 84814181
3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid
CID 117364253
2-amino-3-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid
CID 117385932
3-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)propanoic acid
CID 117401591
ethane;2-(2-ethyl-3,4-dimethoxyphenyl)butanamide
CID 143569766
3-amino-2-(4-methoxy-2-methylphenyl)propanoic acid
CID 82612040
3-amino-2-(3-methoxy-2-methylphenyl)propanoic acid
CID 115005834
3-amino-2-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 22339835
3-amino-2-(2-ethoxy-4-methoxyphenyl)propanoic acid
CID 117350484
3-amino-2-(3-bromo-4-ethyl-5-methoxyphenyl)propanoic acid
CID 117486261

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid (CID 117385837) is 3-amino-2-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid is CCc1c(OC)ccc(C(CN)C(=O)O)c1OC.
What is the InChIKey of 3-amino-2-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid?
The InChIKey is UUYDVGDEQABTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-8-11(17-2)6-5-9(12(8)18-3)10(7-14)13(15)16/h5-6,10H,4,7,14H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-2-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid?
3-amino-2-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 117385837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).