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

C12H17NO4 — CID 84701184

IUPAC2-amino-3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid
SMILESCOc1c(C)c(CC(N)C(=O)O)cc(C)c1O
InChIInChI=1S/C12H17NO4/c1-6-4-8(5-9(13)12(15)16)7(2)11(17-3)10(6)14/h4,9,14H,5,13H2,1-3H3,(H,15,16)
InChIKeyDFFSIXGOXQPKOI-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.97
Rot. Bonds4

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

2-amino-3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid (PubChem CID 84701184) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-amino-3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid
PubChem CID84701184
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-amino-3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid
SMILESCOc1c(C)c(CC(N)C(=O)O)cc(C)c1O
InChIInChI=1S/C12H17NO4/c1-6-4-8(5-9(13)12(15)16)7(2)11(17-3)10(6)14/h4,9,14H,5,13H2,1-3H3,(H,15,16)
InChIKeyDFFSIXGOXQPKOI-UHFFFAOYSA-N
XLogP0.97
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 ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid
CID 117385942
3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)-2-methylpropanoic acid
CID 84700683
2-amino-3-(4,5-dimethoxy-2,3-dimethylphenyl)propanoic acid
CID 117385929
2-amino-3-(5-chloro-2-hydroxy-4-methoxy-3-methylphenyl)propanoic acid
CID 117403271
2-amino-3-(5-chloro-2,3-dimethoxy-4-methylphenyl)propanoic acid
CID 117437019
2-amino-3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid
CID 117403269
2-amino-3-(2-hydroxy-5-methoxy-4-methylphenyl)propanoic acid
CID 117323060
2-amino-3-(3-hydroxy-2-methoxyphenyl)propanoic acid
CID 117301143
3-amino-2-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84701186
2-amino-3-(3-bromo-2-methoxy-5-methylphenyl)propanoic acid
CID 115004637
2-amino-3-(4-fluoro-2-methoxy-5-methylphenyl)propanoic acid
CID 117326521
3-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-2-methylpropanoic acid
CID 117357352

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid (CID 84701184) is 2-amino-3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid is COc1c(C)c(CC(N)C(=O)O)cc(C)c1O.
What is the InChIKey of 2-amino-3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid?
The InChIKey is DFFSIXGOXQPKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-6-4-8(5-9(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 2-amino-3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid?
2-amino-3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid is sourced from PubChem (CID 84701184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).