3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-2-methylpropanoic acid

C12H15F2NO3 — CID 115219467

IUPAC3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-2-methylpropanoic acid
SMILESCOc1cc(F)c(CNCC(C)C(=O)O)cc1F
InChIInChI=1S/C12H15F2NO3/c1-7(12(16)17)5-15-6-8-3-10(14)11(18-2)4-9(8)13/h3-4,7,15H,5-6H2,1-2H3,(H,16,17)
InChIKeyWNZXGZHRFVYHIN-UHFFFAOYSA-N
MW259.25 g/mol
LogP1.78
Rot. Bonds6

About 3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-2-methylpropanoic acid

3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-2-methylpropanoic acid (PubChem CID 115219467) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is 3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-2-methylpropanoic acid
PubChem CID115219467
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-2-methylpropanoic acid
SMILESCOc1cc(F)c(CNCC(C)C(=O)O)cc1F
InChIInChI=1S/C12H15F2NO3/c1-7(12(16)17)5-15-6-8-3-10(14)11(18-2)4-9(8)13/h3-4,7,15H,5-6H2,1-2H3,(H,16,17)
InChIKeyWNZXGZHRFVYHIN-UHFFFAOYSA-N
XLogP1.78
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[(2,5-difluoro-4-methoxyphenyl)methyl]propanamide
CID 115152405
3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid
CID 115163429
3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid
CID 43538671
N'-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
CID 115205877
N-[(2,5-difluoro-4-methoxyphenyl)methyl]-2,2,2-trifluoroacetamide
CID 115190275
4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid
CID 115220712
(2,5-difluoro-4-methoxyphenyl)methylhydrazine
CID 116932362
3-[[(2,5-difluoro-4-methoxyphenyl)methylamino]methyl]cyclobutan-1-amine
CID 115214125
3-[(2,5-difluorophenyl)methylamino]-2-(methylamino)propanoic acid
CID 115256098
2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetic acid
CID 112518457
3-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid
CID 110834529
2-(2,5-difluoro-4-methoxyphenyl)-N',N'-dimethylacetohydrazide
CID 116847504

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-2-methylpropanoic acid (CID 115219467) is 3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-2-methylpropanoic acid is COc1cc(F)c(CNCC(C)C(=O)O)cc1F.
What is the InChIKey of 3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-2-methylpropanoic acid?
The InChIKey is WNZXGZHRFVYHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-7(12(16)17)5-15-6-8-3-10(14)11(18-2)4-9(8)13/h3-4,7,15H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-2-methylpropanoic acid?
3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-2-methylpropanoic acid has a molecular weight of 259.25 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 115219467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).