4-amino-4-(4,5-dimethoxy-2,3-dimethylphenyl)butanoic acid

C14H21NO4 — CID 117421706

IUPAC4-amino-4-(4,5-dimethoxy-2,3-dimethylphenyl)butanoic acid
SMILESCOc1cc(C(N)CCC(=O)O)c(C)c(C)c1OC
InChIInChI=1S/C14H21NO4/c1-8-9(2)14(19-4)12(18-3)7-10(8)11(15)5-6-13(16)17/h7,11H,5-6,15H2,1-4H3,(H,16,17)
InChIKeyMYBXYRRIINZFCA-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.19
Rot. Bonds6

About 4-amino-4-(4,5-dimethoxy-2,3-dimethylphenyl)butanoic acid

4-amino-4-(4,5-dimethoxy-2,3-dimethylphenyl)butanoic acid (PubChem CID 117421706) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 4-amino-4-(4,5-dimethoxy-2,3-dimethylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(4,5-dimethoxy-2,3-dimethylphenyl)butanoic acid
PubChem CID117421706
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name4-amino-4-(4,5-dimethoxy-2,3-dimethylphenyl)butanoic acid
SMILESCOc1cc(C(N)CCC(=O)O)c(C)c(C)c1OC
InChIInChI=1S/C14H21NO4/c1-8-9(2)14(19-4)12(18-3)7-10(8)11(15)5-6-13(16)17/h7,11H,5-6,15H2,1-4H3,(H,16,17)
InChIKeyMYBXYRRIINZFCA-UHFFFAOYSA-N
XLogP2.19
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-(5-hydroxy-4-methoxy-2,3-dimethylphenyl)butanoic acid
CID 117385778
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
4-amino-4-(5-fluoro-3-methoxy-2,4-dimethylphenyl)butanoic acid
CID 117391009
4-amino-4-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)butanoic acid
CID 117385792
4-amino-4-(5-chloro-2,3-dimethoxy-6-methylphenyl)butanoic acid
CID 117464407
4-amino-4-(2,3-dimethoxy-5-methoxycarbonylphenyl)butanoic acid
CID 117478821
4-amino-4-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanoic acid
CID 117467143
4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid
CID 117436981
4-amino-4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]butanoic acid
CID 117467139
4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid
CID 117395965
4-amino-4-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanoic acid
CID 117432164
4-amino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403332

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(4,5-dimethoxy-2,3-dimethylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(4,5-dimethoxy-2,3-dimethylphenyl)butanoic acid (CID 117421706) is 4-amino-4-(4,5-dimethoxy-2,3-dimethylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(4,5-dimethoxy-2,3-dimethylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(4,5-dimethoxy-2,3-dimethylphenyl)butanoic acid is COc1cc(C(N)CCC(=O)O)c(C)c(C)c1OC.
What is the InChIKey of 4-amino-4-(4,5-dimethoxy-2,3-dimethylphenyl)butanoic acid?
The InChIKey is MYBXYRRIINZFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-8-9(2)14(19-4)12(18-3)7-10(8)11(15)5-6-13(16)17/h7,11H,5-6,15H2,1-4H3,(H,16,17).
What are the key properties of 4-amino-4-(4,5-dimethoxy-2,3-dimethylphenyl)butanoic acid?
4-amino-4-(4,5-dimethoxy-2,3-dimethylphenyl)butanoic acid has a molecular weight of 267.32 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(4,5-dimethoxy-2,3-dimethylphenyl)butanoic acid is sourced from PubChem (CID 117421706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).