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

C12H17NO4 — CID 117350529

IUPAC2-amino-2-(2-ethyl-3,4-dimethoxyphenyl)acetic acid
SMILESCCc1c(C(N)C(=O)O)ccc(OC)c1OC
InChIInChI=1S/C12H17NO4/c1-4-7-8(10(13)12(14)15)5-6-9(16-2)11(7)17-3/h5-6,10H,4,13H2,1-3H3,(H,14,15)
InChIKeyWOBXYAFFVLNZEX-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.35
Rot. Bonds5

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

2-amino-2-(2-ethyl-3,4-dimethoxyphenyl)acetic acid (PubChem CID 117350529) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-amino-2-(2-ethyl-3,4-dimethoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(2-ethyl-3,4-dimethoxyphenyl)acetic acid
PubChem CID117350529
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-amino-2-(2-ethyl-3,4-dimethoxyphenyl)acetic acid
SMILESCCc1c(C(N)C(=O)O)ccc(OC)c1OC
InChIInChI=1S/C12H17NO4/c1-4-7-8(10(13)12(14)15)5-6-9(16-2)11(7)17-3/h5-6,10H,4,13H2,1-3H3,(H,14,15)
InChIKeyWOBXYAFFVLNZEX-UHFFFAOYSA-N
XLogP1.35
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-[3,4-dimethoxy-2-(methoxymethyl)phenyl]acetic acid
CID 117390856
(2S)-2-amino-2-(2-hydroxy-3,4-dimethoxyphenyl)acetic acid
CID 66513090
ethane;2-(2-ethyl-3,4-dimethoxyphenyl)butanamide
CID 143569766
1-(2-ethyl-3,4-dimethoxyphenyl)ethanol
CID 84677809
3-amino-2-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid
CID 117385837
2-amino-2-(2,4-dimethoxy-3-methylsulfanylphenyl)acetic acid
CID 117396441
2-amino-2-(5-ethyl-2,3-dimethoxyphenyl)acetic acid
CID 117350532
2-amino-3-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid
CID 117385932
(2S)-2-amino-2-(3-methoxy-2-propoxyphenyl)acetic acid
CID 7139541
2-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)acetic acid
CID 117364578
3-amino-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117350574
2-amino-2-(6-ethyl-2-hydroxy-3-methoxyphenyl)acetic acid
CID 84689653

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2-ethyl-3,4-dimethoxyphenyl)acetic acid?
The IUPAC name of 2-amino-2-(2-ethyl-3,4-dimethoxyphenyl)acetic acid (CID 117350529) is 2-amino-2-(2-ethyl-3,4-dimethoxyphenyl)acetic acid.
What is the SMILES notation for 2-amino-2-(2-ethyl-3,4-dimethoxyphenyl)acetic acid?
The canonical SMILES for 2-amino-2-(2-ethyl-3,4-dimethoxyphenyl)acetic acid is CCc1c(C(N)C(=O)O)ccc(OC)c1OC.
What is the InChIKey of 2-amino-2-(2-ethyl-3,4-dimethoxyphenyl)acetic acid?
The InChIKey is WOBXYAFFVLNZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-7-8(10(13)12(14)15)5-6-9(16-2)11(7)17-3/h5-6,10H,4,13H2,1-3H3,(H,14,15).
What are the key properties of 2-amino-2-(2-ethyl-3,4-dimethoxyphenyl)acetic acid?
2-amino-2-(2-ethyl-3,4-dimethoxyphenyl)acetic acid has a molecular weight of 239.27 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2-ethyl-3,4-dimethoxyphenyl)acetic acid is sourced from PubChem (CID 117350529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).