3-amino-3-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)propanoic acid

C11H12FNO5 — CID 117395773

IUPAC3-amino-3-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)propanoic acid
SMILESCOC(=O)c1cc(C(N)CC(=O)O)cc(F)c1O
InChIInChI=1S/C11H12FNO5/c1-18-11(17)6-2-5(3-7(12)10(6)16)8(13)4-9(14)15/h2-3,8,16H,4,13H2,1H3,(H,14,15)
InChIKeyGXXQXHOZUOECAD-UHFFFAOYSA-N
MW257.22 g/mol
LogP0.79
Rot. Bonds4

About 3-amino-3-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)propanoic acid

3-amino-3-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)propanoic acid (PubChem CID 117395773) has the molecular formula C11H12FNO5 and a molecular weight of 257.22 g/mol. Its IUPAC name is 3-amino-3-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)propanoic acid
PubChem CID117395773
Molecular FormulaC11H12FNO5
Molecular Weight257.22 g/mol
Exact Mass257.07
IUPAC Name3-amino-3-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)propanoic acid
SMILESCOC(=O)c1cc(C(N)CC(=O)O)cc(F)c1O
InChIInChI=1S/C11H12FNO5/c1-18-11(17)6-2-5(3-7(12)10(6)16)8(13)4-9(14)15/h2-3,8,16H,4,13H2,1H3,(H,14,15)
InChIKeyGXXQXHOZUOECAD-UHFFFAOYSA-N
XLogP0.79
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-4-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)butanoic acid
CID 117430629
3-amino-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid
CID 117390637
4-amino-4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid
CID 117459284
3-amino-3-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]propanoic acid
CID 117408979
(3S)-3-amino-3-(3,5-dihydroxyphenyl)propanoic acid
CID 55273061
2-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)-2-oxoacetic acid
CID 117356880
3-amino-3-(3-fluoro-4-methylphenyl)propanoic acid
CID 18526009
3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
CID 155888018
3-cyclopropyl-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid
CID 117449817
(3S)-3-amino-3-(3-chloro-4,5-dihydroxyphenyl)propanoic acid
CID 90880382
(3R)-3-amino-3-(3-chloro-5-fluorophenyl)propanoic acid
CID 103693096
3-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoic acid
CID 53417356

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)propanoic acid (CID 117395773) is 3-amino-3-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)propanoic acid is COC(=O)c1cc(C(N)CC(=O)O)cc(F)c1O.
What is the InChIKey of 3-amino-3-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)propanoic acid?
The InChIKey is GXXQXHOZUOECAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO5/c1-18-11(17)6-2-5(3-7(12)10(6)16)8(13)4-9(14)15/h2-3,8,16H,4,13H2,1H3,(H,14,15).
What are the key properties of 3-amino-3-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)propanoic acid?
3-amino-3-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)propanoic acid has a molecular weight of 257.22 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)propanoic acid is sourced from PubChem (CID 117395773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).