2-amino-3-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)propanoic acid

C10H11BrFNO3 — CID 117471347

IUPAC2-amino-3-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)propanoic acid
SMILESCc1c(F)cc(Br)c(O)c1CC(N)C(=O)O
InChIInChI=1S/C10H11BrFNO3/c1-4-5(2-8(13)10(15)16)9(14)6(11)3-7(4)12/h3,8,14H,2,13H2,1H3,(H,15,16)
InChIKeyYIFZWVHVTSLYGV-UHFFFAOYSA-N
MW292.10 g/mol
LogP1.56
Rot. Bonds3

About 2-amino-3-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)propanoic acid

2-amino-3-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)propanoic acid (PubChem CID 117471347) has the molecular formula C10H11BrFNO3 and a molecular weight of 292.10 g/mol. Its IUPAC name is 2-amino-3-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)propanoic acid
PubChem CID117471347
Molecular FormulaC10H11BrFNO3
Molecular Weight292.10 g/mol
Exact Mass290.99
IUPAC Name2-amino-3-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)propanoic acid
SMILESCc1c(F)cc(Br)c(O)c1CC(N)C(=O)O
InChIInChI=1S/C10H11BrFNO3/c1-4-5(2-8(13)10(15)16)9(14)6(11)3-7(4)12/h3,8,14H,2,13H2,1H3,(H,15,16)
InChIKeyYIFZWVHVTSLYGV-UHFFFAOYSA-N
XLogP1.56
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.10
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-6-bromo-4-fluoro-3-methylphenol
CID 84697319
2-amino-3-(6-fluoro-2-hydroxy-3-methylphenyl)propanoic acid
CID 84679519
2-amino-3-(2-bromo-6-hydroxy-4-methylphenyl)propanoic acid
CID 84810240
2-amino-3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 136574243
3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-2-methylpropanoic acid
CID 117475607
2-amino-3-(3-bromo-4-hydroxy-2,6-dimethylphenyl)propanoic acid
CID 117464878
6-bromo-4-fluoro-2-(2-hydroxyethyl)-3-methylphenol
CID 117375119
2-amino-3-(4-fluoro-2,6-dimethylphenyl)propanoic acid
CID 170879455
2-amino-3-(3,5-difluoro-2,4-dimethylphenyl)propanoic acid
CID 84792629
(2S)-2-amino-3-(2,4,6-trifluorophenyl)propanoic acid
CID 10846511
(2S)-2-amino-3-(2,6-difluoro-3-methylphenyl)propanoic acid
CID 68718009
2-amino-3-(6-bromo-2,3-dihydroxyphenyl)propanoic acid
CID 117441558

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)propanoic acid (CID 117471347) is 2-amino-3-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)propanoic acid is Cc1c(F)cc(Br)c(O)c1CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)propanoic acid?
The InChIKey is YIFZWVHVTSLYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO3/c1-4-5(2-8(13)10(15)16)9(14)6(11)3-7(4)12/h3,8,14H,2,13H2,1H3,(H,15,16).
What are the key properties of 2-amino-3-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)propanoic acid?
2-amino-3-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)propanoic acid has a molecular weight of 292.10 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)propanoic acid is sourced from PubChem (CID 117471347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).