2-amino-3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanoic acid

C10H10BrF2NO3 — CID 117494622

IUPAC2-amino-3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanoic acid
SMILESCOc1cc(F)c(CC(N)C(=O)O)c(F)c1Br
InChIInChI=1S/C10H10BrF2NO3/c1-17-7-3-5(12)4(9(13)8(7)11)2-6(14)10(15)16/h3,6H,2,14H2,1H3,(H,15,16)
InChIKeyOUFMIZVYYUXERW-UHFFFAOYSA-N
MW310.09 g/mol
LogP1.69
Rot. Bonds4

About 2-amino-3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanoic acid

2-amino-3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanoic acid (PubChem CID 117494622) has the molecular formula C10H10BrF2NO3 and a molecular weight of 310.09 g/mol. Its IUPAC name is 2-amino-3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanoic acid
PubChem CID117494622
Molecular FormulaC10H10BrF2NO3
Molecular Weight310.09 g/mol
Exact Mass308.98
IUPAC Name2-amino-3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanoic acid
SMILESCOc1cc(F)c(CC(N)C(=O)O)c(F)c1Br
InChIInChI=1S/C10H10BrF2NO3/c1-17-7-3-5(12)4(9(13)8(7)11)2-6(14)10(15)16/h3,6H,2,14H2,1H3,(H,15,16)
InChIKeyOUFMIZVYYUXERW-UHFFFAOYSA-N
XLogP1.69
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.09
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
CID 93478159
2-amino-3-(4-fluoro-5-hydroxy-2-methoxyphenyl)propanoic acid
CID 117329895
2-amino-3-(2-fluoro-6-hydroxy-3-methoxyphenyl)propanoic acid
CID 84792577
2-amino-3-(4-fluoro-2-methoxy-5-methylphenyl)propanoic acid
CID 117326521
2-(3-bromo-2,6-difluoro-4-methoxyphenyl)ethanol
CID 117420943
2-amino-3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid
CID 117115250
(2S)-2-amino-3-(2,4,6-trifluorophenyl)propanoic acid
CID 10846511
2-amino-3-[2-fluoro-4-methoxy-5-(methoxymethyl)phenyl]propanoic acid
CID 117395987
3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanal
CID 117447245
2-amino-3-(6-bromo-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117468151
2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid
CID 117435384
(2S)-2-amino-3-(2,6-difluoro-3-methylphenyl)propanoic acid
CID 68718009

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanoic acid (CID 117494622) is 2-amino-3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanoic acid is COc1cc(F)c(CC(N)C(=O)O)c(F)c1Br.
What is the InChIKey of 2-amino-3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanoic acid?
The InChIKey is OUFMIZVYYUXERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF2NO3/c1-17-7-3-5(12)4(9(13)8(7)11)2-6(14)10(15)16/h3,6H,2,14H2,1H3,(H,15,16).
What are the key properties of 2-amino-3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanoic acid?
2-amino-3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanoic acid has a molecular weight of 310.09 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 117494622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).