2-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid

C10H10BrF2NO3 — CID 117494624

IUPAC2-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid
SMILESCOc1c(Br)cc(CC(N)C(=O)O)c(F)c1F
InChIInChI=1S/C10H10BrF2NO3/c1-17-9-5(11)2-4(7(12)8(9)13)3-6(14)10(15)16/h2,6H,3,14H2,1H3,(H,15,16)
InChIKeyDMDLTPYXLBKETI-UHFFFAOYSA-N
MW310.09 g/mol
LogP1.69
Rot. Bonds4

About 2-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid

2-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid (PubChem CID 117494624) has the molecular formula C10H10BrF2NO3 and a molecular weight of 310.09 g/mol. Its IUPAC name is 2-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid
PubChem CID117494624
Molecular FormulaC10H10BrF2NO3
Molecular Weight310.09 g/mol
Exact Mass308.98
IUPAC Name2-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid
SMILESCOc1c(Br)cc(CC(N)C(=O)O)c(F)c1F
InChIInChI=1S/C10H10BrF2NO3/c1-17-9-5(11)2-4(7(12)8(9)13)3-6(14)10(15)16/h2,6H,3,14H2,1H3,(H,15,16)
InChIKeyDMDLTPYXLBKETI-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

2-amino-3-(3-bromo-2-methoxy-5-methylphenyl)propanoic acid
CID 115004637
2-amino-3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 136574243
2-amino-3-(4-chloro-3,5-difluoro-2-methoxyphenyl)propanoic acid
CID 117418267
2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid
CID 117435384
2-amino-3-(3-bromo-4-methoxy-5-methylphenyl)propanoic acid
CID 117464888
2-amino-3-(2-bromo-4-methoxyphenyl)propanoic acid
CID 82626061
3-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid
CID 117494617
2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid
CID 46737478
2-amino-3-(5,6-difluoro-4-methoxy-7-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 178095903
2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544
2-amino-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid
CID 117385942
2-amino-3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)propanoic acid
CID 117470379

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid (CID 117494624) is 2-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid is COc1c(Br)cc(CC(N)C(=O)O)c(F)c1F.
What is the InChIKey of 2-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid?
The InChIKey is DMDLTPYXLBKETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF2NO3/c1-17-9-5(11)2-4(7(12)8(9)13)3-6(14)10(15)16/h2,6H,3,14H2,1H3,(H,15,16).
What are the key properties of 2-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid?
2-amino-3-(5-bromo-2,3-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-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 117494624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).