3-amino-2-(5-bromo-3-fluoro-2-methoxyphenyl)propanoic acid

C10H11BrFNO3 — CID 117471394

IUPAC3-amino-2-(5-bromo-3-fluoro-2-methoxyphenyl)propanoic acid
SMILESCOc1c(F)cc(Br)cc1C(CN)C(=O)O
InChIInChI=1S/C10H11BrFNO3/c1-16-9-6(7(4-13)10(14)15)2-5(11)3-8(9)12/h2-3,7H,4,13H2,1H3,(H,14,15)
InChIKeyQWISOXGQRNWVMY-UHFFFAOYSA-N
MW292.10 g/mol
LogP1.72
Rot. Bonds4

About 3-amino-2-(5-bromo-3-fluoro-2-methoxyphenyl)propanoic acid

3-amino-2-(5-bromo-3-fluoro-2-methoxyphenyl)propanoic acid (PubChem CID 117471394) has the molecular formula C10H11BrFNO3 and a molecular weight of 292.10 g/mol. Its IUPAC name is 3-amino-2-(5-bromo-3-fluoro-2-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(5-bromo-3-fluoro-2-methoxyphenyl)propanoic acid
PubChem CID117471394
Molecular FormulaC10H11BrFNO3
Molecular Weight292.10 g/mol
Exact Mass290.99
IUPAC Name3-amino-2-(5-bromo-3-fluoro-2-methoxyphenyl)propanoic acid
SMILESCOc1c(F)cc(Br)cc1C(CN)C(=O)O
InChIInChI=1S/C10H11BrFNO3/c1-16-9-6(7(4-13)10(14)15)2-5(11)3-8(9)12/h2-3,7H,4,13H2,1H3,(H,14,15)
InChIKeyQWISOXGQRNWVMY-UHFFFAOYSA-N
XLogP1.72
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.10
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-(5-bromo-3-fluoro-4-hydroxy-2-methoxyphenyl)propanoic acid
CID 117492875
3-amino-2-[5-bromo-2-fluoro-3-(methoxymethyl)phenyl]propanoic acid
CID 117491139
3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid
CID 117364253
5-(2-amino-1-carboxyethyl)-2,4-dimethoxybenzoic acid
CID 117426058
5-bromo-1,3-difluoro-2-methoxybenzene
CID 2773287
3-amino-2-(2,4,5-trifluorophenyl)propanoic acid
CID 84684316
3-amino-2-(3-fluoro-2-methoxy-6-methylphenyl)propanoic acid
CID 84691052
3-amino-2-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]propanoic acid
CID 117491138
3-amino-2-(5-bromo-2-propan-2-ylphenyl)propanoic acid
CID 84813600
3-amino-2-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117430640
3-amino-2-(2-bromo-5-hydroxy-4-methoxyphenyl)propanoic acid
CID 117468195
3-amino-2-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84701186

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-bromo-3-fluoro-2-methoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(5-bromo-3-fluoro-2-methoxyphenyl)propanoic acid (CID 117471394) is 3-amino-2-(5-bromo-3-fluoro-2-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(5-bromo-3-fluoro-2-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(5-bromo-3-fluoro-2-methoxyphenyl)propanoic acid is COc1c(F)cc(Br)cc1C(CN)C(=O)O.
What is the InChIKey of 3-amino-2-(5-bromo-3-fluoro-2-methoxyphenyl)propanoic acid?
The InChIKey is QWISOXGQRNWVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO3/c1-16-9-6(7(4-13)10(14)15)2-5(11)3-8(9)12/h2-3,7H,4,13H2,1H3,(H,14,15).
What are the key properties of 3-amino-2-(5-bromo-3-fluoro-2-methoxyphenyl)propanoic acid?
3-amino-2-(5-bromo-3-fluoro-2-methoxyphenyl)propanoic acid has a molecular weight of 292.10 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(5-bromo-3-fluoro-2-methoxyphenyl)propanoic acid is sourced from PubChem (CID 117471394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).