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

C10H10BrF2NO3 — CID 117494617

IUPAC3-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid
SMILESCOc1c(Br)cc(C(N)CC(=O)O)c(F)c1F
InChIInChI=1S/C10H10BrF2NO3/c1-17-10-5(11)2-4(8(12)9(10)13)6(14)3-7(15)16/h2,6H,3,14H2,1H3,(H,15,16)
InChIKeyFNCKFYCSZNOXKN-UHFFFAOYSA-N
MW310.09 g/mol
LogP2.21
Rot. Bonds4

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

3-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid (PubChem CID 117494617) has the molecular formula C10H10BrF2NO3 and a molecular weight of 310.09 g/mol. Its IUPAC name is 3-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid
PubChem CID117494617
Molecular FormulaC10H10BrF2NO3
Molecular Weight310.09 g/mol
Exact Mass308.98
IUPAC Name3-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid
SMILESCOc1c(Br)cc(C(N)CC(=O)O)c(F)c1F
InChIInChI=1S/C10H10BrF2NO3/c1-17-10-5(11)2-4(8(12)9(10)13)6(14)3-7(15)16/h2,6H,3,14H2,1H3,(H,15,16)
InChIKeyFNCKFYCSZNOXKN-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
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

3-amino-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoic acid
CID 117115911
3-amino-3-(2,4-difluoro-3,5-dimethoxyphenyl)propanoic acid
CID 117406580
3-amino-3-(4-fluoro-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84800908
3-amino-3-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propanoic acid
CID 117445111
3-amino-3-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid
CID 117488985
2-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid
CID 117494624
3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid
CID 117406579
3-amino-3-(5-bromo-3-hydroxy-2-methoxy-6-methylphenyl)propanoic acid
CID 117488976
3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid
CID 117449258
(3R)-3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid
CID 131501143
3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid
CID 117359297
3-amino-3-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid
CID 84691033

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid (CID 117494617) is 3-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid is COc1c(Br)cc(C(N)CC(=O)O)c(F)c1F.
What is the InChIKey of 3-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid?
The InChIKey is FNCKFYCSZNOXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF2NO3/c1-17-10-5(11)2-4(8(12)9(10)13)6(14)3-7(15)16/h2,6H,3,14H2,1H3,(H,15,16).
What are the key properties of 3-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid?
3-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid has a molecular weight of 310.09 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 117494617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).