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

C13H19NO4 — CID 117385792

IUPAC4-amino-4-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)butanoic acid
SMILESCOc1c(C)c(C)cc(C(N)CCC(=O)O)c1O
InChIInChI=1S/C13H19NO4/c1-7-6-9(10(14)4-5-11(15)16)12(17)13(18-3)8(7)2/h6,10,17H,4-5,14H2,1-3H3,(H,15,16)
InChIKeyKHIAOSHBEFZPRY-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.88
Rot. Bonds5

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

4-amino-4-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)butanoic acid (PubChem CID 117385792) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-amino-4-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)butanoic acid
PubChem CID117385792
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4-amino-4-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)butanoic acid
SMILESCOc1c(C)c(C)cc(C(N)CCC(=O)O)c1O
InChIInChI=1S/C13H19NO4/c1-7-6-9(10(14)4-5-11(15)16)12(17)13(18-3)8(7)2/h6,10,17H,4-5,14H2,1-3H3,(H,15,16)
InChIKeyKHIAOSHBEFZPRY-UHFFFAOYSA-N
XLogP1.88
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-amino-4-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanoic acid
CID 117432164
4-amino-4-(5-hydroxy-4-methoxy-2,3-dimethylphenyl)butanoic acid
CID 117385778
3-amino-3-(3-hydroxy-2-methoxy-4,5-dimethylphenyl)propanoic acid
CID 117350564
2-amino-2-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)acetic acid
CID 77128761
4-amino-4-(4,5-dimethoxy-2,3-dimethylphenyl)butanoic acid
CID 117421706
4-amino-4-(5-fluoro-3-methoxy-2,4-dimethylphenyl)butanoic acid
CID 117391009
4-amino-4-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanoic acid
CID 117445104
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
4-amino-4-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117451567
4-amino-4-(2-fluoro-5-methoxy-3-methylphenyl)butanoic acid
CID 84800902
4-amino-4-(3-chloro-2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 117460388
4-amino-4-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)butanoic acid
CID 117471133

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)butanoic acid (CID 117385792) is 4-amino-4-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)butanoic acid is COc1c(C)c(C)cc(C(N)CCC(=O)O)c1O.
What is the InChIKey of 4-amino-4-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)butanoic acid?
The InChIKey is KHIAOSHBEFZPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-7-6-9(10(14)4-5-11(15)16)12(17)13(18-3)8(7)2/h6,10,17H,4-5,14H2,1-3H3,(H,15,16).
What are the key properties of 4-amino-4-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)butanoic acid?
4-amino-4-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)butanoic acid is sourced from PubChem (CID 117385792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).