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

C12H17NO4 — CID 84701186

IUPAC3-amino-2-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid
SMILESCOc1c(C)c(C(CN)C(=O)O)cc(C)c1O
InChIInChI=1S/C12H17NO4/c1-6-4-8(9(5-13)12(15)16)7(2)11(17-3)10(6)14/h4,9,14H,5,13H2,1-3H3,(H,15,16)
InChIKeyJZQCFFDTFPHJII-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.14
Rot. Bonds4

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

3-amino-2-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid (PubChem CID 84701186) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-amino-2-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid
PubChem CID84701186
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-amino-2-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid
SMILESCOc1c(C)c(C(CN)C(=O)O)cc(C)c1O
InChIInChI=1S/C12H17NO4/c1-6-4-8(9(5-13)12(15)16)7(2)11(17-3)10(6)14/h4,9,14H,5,13H2,1-3H3,(H,15,16)
InChIKeyJZQCFFDTFPHJII-UHFFFAOYSA-N
XLogP1.14
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-amino-2-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic 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

3-amino-2-(2-hydroxy-5-methoxy-3-methylphenyl)propanoic acid
CID 84689657
4-(2-amino-1-hydroxyethyl)-3-methoxy-2,6-dimethylphenol
CID 84781748
3-amino-2-(5-bromo-3-fluoro-4-hydroxy-2-methoxyphenyl)propanoic acid
CID 117492875
3-amino-2-(3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
CID 117323026
3-amino-2-(2,3,5-trimethylphenyl)propanoic acid
CID 117296257
2-amino-2-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)acetic acid
CID 77128761
2-amino-3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84701184
3-amino-2-(4-methoxy-2-methylphenyl)propanoic acid
CID 82612040
3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)-2-methylpropanoic acid
CID 84700683
3-(2-amino-1-carboxyethyl)-4-hydroxy-5-methoxybenzoic acid
CID 117390534
3-amino-2-(5-bromo-3-fluoro-2-methoxyphenyl)propanoic acid
CID 117471394
3-amino-2-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 22339835

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid (CID 84701186) is 3-amino-2-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid is COc1c(C)c(C(CN)C(=O)O)cc(C)c1O.
What is the InChIKey of 3-amino-2-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid?
The InChIKey is JZQCFFDTFPHJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-6-4-8(9(5-13)12(15)16)7(2)11(17-3)10(6)14/h4,9,14H,5,13H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-2-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid?
3-amino-2-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid is sourced from PubChem (CID 84701186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).