4-amino-4-(2-ethoxy-6-hydroxyphenyl)butanoic acid

C12H17NO4 — CID 117350552

IUPAC4-amino-4-(2-ethoxy-6-hydroxyphenyl)butanoic acid
SMILESCCOc1cccc(O)c1C(N)CCC(=O)O
InChIInChI=1S/C12H17NO4/c1-2-17-10-5-3-4-9(14)12(10)8(13)6-7-11(15)16/h3-5,8,14H,2,6-7,13H2,1H3,(H,15,16)
InChIKeyDRRASQGWGWMJPW-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.66
Rot. Bonds6

About 4-amino-4-(2-ethoxy-6-hydroxyphenyl)butanoic acid

4-amino-4-(2-ethoxy-6-hydroxyphenyl)butanoic acid (PubChem CID 117350552) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-amino-4-(2-ethoxy-6-hydroxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(2-ethoxy-6-hydroxyphenyl)butanoic acid
PubChem CID117350552
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name4-amino-4-(2-ethoxy-6-hydroxyphenyl)butanoic acid
SMILESCCOc1cccc(O)c1C(N)CCC(=O)O
InChIInChI=1S/C12H17NO4/c1-2-17-10-5-3-4-9(14)12(10)8(13)6-7-11(15)16/h3-5,8,14H,2,6-7,13H2,1H3,(H,15,16)
InChIKeyDRRASQGWGWMJPW-UHFFFAOYSA-N
XLogP1.66
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-amino-4-(2-ethoxy-6-hydroxyphenyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-(2-ethoxy-6-hydroxyphenyl)acetic acid
CID 84678223
5-amino-5-(2-ethoxyphenyl)pentanoic acid
CID 82367142
4-amino-4-(4-ethoxy-2,3-difluorophenyl)butanoic acid
CID 117401243
4-amino-4-(2-chloro-6-methoxyphenyl)butanoic acid
CID 117361097
4-amino-4-(2-bromo-6-methoxyphenyl)butanoic acid
CID 117464771
2-(2-amino-1-hydroxyethyl)-3-ethoxyphenol
CID 18627913
4-amino-4-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanoic acid
CID 117426318
4-(2-ethoxy-6-hydroxyphenyl)butanoic acid
CID 117321755
4-amino-4-(2-fluoro-6-hydroxy-3-methylphenyl)butanoic acid
CID 84691028
4-amino-4-(3-hydroxy-2-methylsulfanylphenyl)butanoic acid
CID 117355517
2-chloro-2-(2,6-diethoxyphenyl)acetamide
CID 70093878
4-amino-4-(3,6-dimethoxy-2-methylphenyl)butanoic acid
CID 117385782

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2-ethoxy-6-hydroxyphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(2-ethoxy-6-hydroxyphenyl)butanoic acid (CID 117350552) is 4-amino-4-(2-ethoxy-6-hydroxyphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(2-ethoxy-6-hydroxyphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(2-ethoxy-6-hydroxyphenyl)butanoic acid is CCOc1cccc(O)c1C(N)CCC(=O)O.
What is the InChIKey of 4-amino-4-(2-ethoxy-6-hydroxyphenyl)butanoic acid?
The InChIKey is DRRASQGWGWMJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-2-17-10-5-3-4-9(14)12(10)8(13)6-7-11(15)16/h3-5,8,14H,2,6-7,13H2,1H3,(H,15,16).
What are the key properties of 4-amino-4-(2-ethoxy-6-hydroxyphenyl)butanoic acid?
4-amino-4-(2-ethoxy-6-hydroxyphenyl)butanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2-ethoxy-6-hydroxyphenyl)butanoic acid is sourced from PubChem (CID 117350552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).