3-amino-2-(5-bromo-3-fluoro-4-hydroxy-2-methoxyphenyl)propanoic acid

C10H11BrFNO4 — CID 117492875

IUPAC3-amino-2-(5-bromo-3-fluoro-4-hydroxy-2-methoxyphenyl)propanoic acid
SMILESCOc1c(C(CN)C(=O)O)cc(Br)c(O)c1F
InChIInChI=1S/C10H11BrFNO4/c1-17-9-4(5(3-13)10(15)16)2-6(11)8(14)7(9)12/h2,5,14H,3,13H2,1H3,(H,15,16)
InChIKeyNQLASEOWLXAKOP-UHFFFAOYSA-N
MW308.10 g/mol
LogP1.43
Rot. Bonds4

About 3-amino-2-(5-bromo-3-fluoro-4-hydroxy-2-methoxyphenyl)propanoic acid

3-amino-2-(5-bromo-3-fluoro-4-hydroxy-2-methoxyphenyl)propanoic acid (PubChem CID 117492875) has the molecular formula C10H11BrFNO4 and a molecular weight of 308.10 g/mol. Its IUPAC name is 3-amino-2-(5-bromo-3-fluoro-4-hydroxy-2-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(5-bromo-3-fluoro-4-hydroxy-2-methoxyphenyl)propanoic acid
PubChem CID117492875
Molecular FormulaC10H11BrFNO4
Molecular Weight308.10 g/mol
Exact Mass306.99
IUPAC Name3-amino-2-(5-bromo-3-fluoro-4-hydroxy-2-methoxyphenyl)propanoic acid
SMILESCOc1c(C(CN)C(=O)O)cc(Br)c(O)c1F
InChIInChI=1S/C10H11BrFNO4/c1-17-9-4(5(3-13)10(15)16)2-6(11)8(14)7(9)12/h2,5,14H,3,13H2,1H3,(H,15,16)
InChIKeyNQLASEOWLXAKOP-UHFFFAOYSA-N
XLogP1.43
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.10
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-(5-bromo-3-fluoro-2-methoxyphenyl)propanoic acid
CID 117471394
2-(5-bromo-4-fluoro-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetic acid
CID 117475568
3-amino-2-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]propanoic acid
CID 117491138
3-amino-2-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84701186
3-amino-2-(2-bromo-5-hydroxy-4-methoxyphenyl)propanoic acid
CID 117468195
3-amino-2-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117430640
6-(1-aminopropan-2-yl)-4-bromo-2-fluoro-3-methoxyphenol
CID 84811300
3-amino-2-(2-hydroxy-5-methoxy-3-methylphenyl)propanoic acid
CID 84689657
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
4-(1-aminopropan-2-yl)-6-bromo-2-fluorobenzene-1,3-diol
CID 84807304
methyl 2-(5-bromo-2,4-difluoro-3-methoxyphenyl)-2-hydroxyacetate
CID 117495752

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-bromo-3-fluoro-4-hydroxy-2-methoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(5-bromo-3-fluoro-4-hydroxy-2-methoxyphenyl)propanoic acid (CID 117492875) is 3-amino-2-(5-bromo-3-fluoro-4-hydroxy-2-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(5-bromo-3-fluoro-4-hydroxy-2-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(5-bromo-3-fluoro-4-hydroxy-2-methoxyphenyl)propanoic acid is COc1c(C(CN)C(=O)O)cc(Br)c(O)c1F.
What is the InChIKey of 3-amino-2-(5-bromo-3-fluoro-4-hydroxy-2-methoxyphenyl)propanoic acid?
The InChIKey is NQLASEOWLXAKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO4/c1-17-9-4(5(3-13)10(15)16)2-6(11)8(14)7(9)12/h2,5,14H,3,13H2,1H3,(H,15,16).
What are the key properties of 3-amino-2-(5-bromo-3-fluoro-4-hydroxy-2-methoxyphenyl)propanoic acid?
3-amino-2-(5-bromo-3-fluoro-4-hydroxy-2-methoxyphenyl)propanoic acid has a molecular weight of 308.10 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(5-bromo-3-fluoro-4-hydroxy-2-methoxyphenyl)propanoic acid is sourced from PubChem (CID 117492875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).