3-amino-3-(5-fluoro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid

C12H16FNO4 — CID 117395982

IUPAC3-amino-3-(5-fluoro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid
SMILESCOc1c(C)c(F)c(C)c(C(N)CC(=O)O)c1O
InChIInChI=1S/C12H16FNO4/c1-5-9(7(14)4-8(15)16)11(17)12(18-3)6(2)10(5)13/h7,17H,4,14H2,1-3H3,(H,15,16)
InChIKeyWQLBSSCBTRBHQO-UHFFFAOYSA-N
MW257.26 g/mol
LogP1.63
Rot. Bonds4

About 3-amino-3-(5-fluoro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid

3-amino-3-(5-fluoro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid (PubChem CID 117395982) has the molecular formula C12H16FNO4 and a molecular weight of 257.26 g/mol. Its IUPAC name is 3-amino-3-(5-fluoro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(5-fluoro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid
PubChem CID117395982
Molecular FormulaC12H16FNO4
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name3-amino-3-(5-fluoro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid
SMILESCOc1c(C)c(F)c(C)c(C(N)CC(=O)O)c1O
InChIInChI=1S/C12H16FNO4/c1-5-9(7(14)4-8(15)16)11(17)12(18-3)6(2)10(5)13/h7,17H,4,14H2,1-3H3,(H,15,16)
InChIKeyWQLBSSCBTRBHQO-UHFFFAOYSA-N
XLogP1.63
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 51.63
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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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-fluoro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(5-fluoro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid (CID 117395982) is 3-amino-3-(5-fluoro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(5-fluoro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(5-fluoro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid is COc1c(C)c(F)c(C)c(C(N)CC(=O)O)c1O.
What is the InChIKey of 3-amino-3-(5-fluoro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid?
The InChIKey is WQLBSSCBTRBHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4/c1-5-9(7(14)4-8(15)16)11(17)12(18-3)6(2)10(5)13/h7,17H,4,14H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-3-(5-fluoro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid?
3-amino-3-(5-fluoro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid has a molecular weight of 257.26 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-fluoro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid is sourced from PubChem (CID 117395982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).