4-amino-4-(2-methoxy-3,5-dimethylphenyl)-3-methylbutanoic acid

C14H21NO3 — CID 116938182

IUPAC4-amino-4-(2-methoxy-3,5-dimethylphenyl)-3-methylbutanoic acid
SMILESCOc1c(C)cc(C)cc1C(N)C(C)CC(=O)O
InChIInChI=1S/C14H21NO3/c1-8-5-10(3)14(18-4)11(6-8)13(15)9(2)7-12(16)17/h5-6,9,13H,7,15H2,1-4H3,(H,16,17)
InChIKeyYXIJEORPRYUFGY-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.42
Rot. Bonds5

About 4-amino-4-(2-methoxy-3,5-dimethylphenyl)-3-methylbutanoic acid

4-amino-4-(2-methoxy-3,5-dimethylphenyl)-3-methylbutanoic acid (PubChem CID 116938182) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-amino-4-(2-methoxy-3,5-dimethylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-amino-4-(2-methoxy-3,5-dimethylphenyl)-3-methylbutanoic acid
PubChem CID116938182
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-amino-4-(2-methoxy-3,5-dimethylphenyl)-3-methylbutanoic acid
SMILESCOc1c(C)cc(C)cc1C(N)C(C)CC(=O)O
InChIInChI=1S/C14H21NO3/c1-8-5-10(3)14(18-4)11(6-8)13(15)9(2)7-12(16)17/h5-6,9,13H,7,15H2,1-4H3,(H,16,17)
InChIKeyYXIJEORPRYUFGY-UHFFFAOYSA-N
XLogP2.42
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(2-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid
CID 116938050
3-amino-3-(2-ethoxy-3,5-dimethylphenyl)propanoic acid
CID 4023553
2-[1-(2-methoxy-3,5-dimethylphenyl)-2-methylpropoxy]acetic acid
CID 112514986
2-[amino-(2-methoxy-3,5-dimethylphenyl)methyl]butan-1-ol
CID 116945325
ethyl 2-chloro-2-(2-methoxy-3,5-dimethylphenyl)acetate
CID 116863130
2-methoxy-1,5-dimethyl-3-propan-2-ylbenzene
CID 149196721
methyl 4-amino-4-(2-methoxy-3,5-dimethylphenyl)butanoate
CID 116940201
3-[[2-hydroxy-2-(2-methoxy-3,5-dimethylphenyl)ethyl]-methylamino]propanoic acid
CID 82216917
3-amino-3-(2-methoxy-3,5-dimethylphenyl)propan-1-ol
CID 82283950
2-amino-2-(2-methoxy-3,5-dimethylphenyl)-N-methylacetohydrazide
CID 116848944
3-(5-chloro-2-methoxy-3-methylphenyl)butanoic acid
CID 82293511
methyl 3-amino-3-(2-methoxy-3,5-dimethylphenyl)-2,2-dimethylpropanoate
CID 116940300

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2-methoxy-3,5-dimethylphenyl)-3-methylbutanoic acid?
The IUPAC name of 4-amino-4-(2-methoxy-3,5-dimethylphenyl)-3-methylbutanoic acid (CID 116938182) is 4-amino-4-(2-methoxy-3,5-dimethylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 4-amino-4-(2-methoxy-3,5-dimethylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 4-amino-4-(2-methoxy-3,5-dimethylphenyl)-3-methylbutanoic acid is COc1c(C)cc(C)cc1C(N)C(C)CC(=O)O.
What is the InChIKey of 4-amino-4-(2-methoxy-3,5-dimethylphenyl)-3-methylbutanoic acid?
The InChIKey is YXIJEORPRYUFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-8-5-10(3)14(18-4)11(6-8)13(15)9(2)7-12(16)17/h5-6,9,13H,7,15H2,1-4H3,(H,16,17).
What are the key properties of 4-amino-4-(2-methoxy-3,5-dimethylphenyl)-3-methylbutanoic acid?
4-amino-4-(2-methoxy-3,5-dimethylphenyl)-3-methylbutanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2-methoxy-3,5-dimethylphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 116938182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).