2-amino-2-(3,4-dimethoxyphenyl)butanoic acid

C12H17NO4 — CID 3996118

IUPAC2-amino-2-(3,4-dimethoxyphenyl)butanoic acid
SMILESCCC(N)(C(=O)O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C12H17NO4/c1-4-12(13,11(14)15)8-5-6-9(16-2)10(7-8)17-3/h5-7H,4,13H2,1-3H3,(H,14,15)
InChIKeyDDALPRSFEQJGLV-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.35
Rot. Bonds5

About 2-amino-2-(3,4-dimethoxyphenyl)butanoic acid

2-amino-2-(3,4-dimethoxyphenyl)butanoic acid (PubChem CID 3996118) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-amino-2-(3,4-dimethoxyphenyl)butanoic acid.

Molecular Properties

Compound Name2-amino-2-(3,4-dimethoxyphenyl)butanoic acid
PubChem CID3996118
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-amino-2-(3,4-dimethoxyphenyl)butanoic acid
SMILESCCC(N)(C(=O)O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C12H17NO4/c1-4-12(13,11(14)15)8-5-6-9(16-2)10(7-8)17-3/h5-7H,4,13H2,1-3H3,(H,14,15)
InChIKeyDDALPRSFEQJGLV-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-dimethoxyphenyl)propanoic acid;hydrochloride
CID 82133157
(2R)-2-amino-2-(4-methylphenyl)butanoic acid
CID 7046915
2-(diethylamino)-2-(3,4-dimethoxyphenyl)propanoic acid
CID 43803665
2-amino-2-(3-hydroxyphenyl)butanoic acid
CID 21079809
2-(3,4-dimethoxyphenyl)-2,4-dimethylpentanoic acid
CID 112519730
ethyl 2-amino-2-(5-tert-butyl-2-methoxyphenyl)butanoate
CID 3261124
2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656
2-amino-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 82098466
3-(3,4-dimethoxyphenyl)-3-methyl-4-oxopentanoic acid
CID 59956314
(E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-1-phenylpropan-2-amine
CID 19973000
N-(2-aminoethyl)-2-(3,4-dimethoxyphenyl)-2-methylpropanamide;hydrochloride
CID 119382877
2-(4-methoxy-3-methylphenyl)butan-2-amine
CID 82469033

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3,4-dimethoxyphenyl)butanoic acid?
The IUPAC name of 2-amino-2-(3,4-dimethoxyphenyl)butanoic acid (CID 3996118) is 2-amino-2-(3,4-dimethoxyphenyl)butanoic acid.
What is the SMILES notation for 2-amino-2-(3,4-dimethoxyphenyl)butanoic acid?
The canonical SMILES for 2-amino-2-(3,4-dimethoxyphenyl)butanoic acid is CCC(N)(C(=O)O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-amino-2-(3,4-dimethoxyphenyl)butanoic acid?
The InChIKey is DDALPRSFEQJGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-12(13,11(14)15)8-5-6-9(16-2)10(7-8)17-3/h5-7H,4,13H2,1-3H3,(H,14,15).
What are the key properties of 2-amino-2-(3,4-dimethoxyphenyl)butanoic acid?
2-amino-2-(3,4-dimethoxyphenyl)butanoic 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-(3,4-dimethoxyphenyl)butanoic acid is sourced from PubChem (CID 3996118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).