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

C11H13F2NO3 — CID 116938095

IUPAC3-amino-3-(2,5-difluoro-4-methoxyphenyl)-2-methylpropanoic acid
SMILESCOc1cc(F)c(C(N)C(C)C(=O)O)cc1F
InChIInChI=1S/C11H13F2NO3/c1-5(11(15)16)10(14)6-3-8(13)9(17-2)4-7(6)12/h3-5,10H,14H2,1-2H3,(H,15,16)
InChIKeySVAKNTXCPJMGGJ-UHFFFAOYSA-N
MW245.22 g/mol
LogP1.69
Rot. Bonds4

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

3-amino-3-(2,5-difluoro-4-methoxyphenyl)-2-methylpropanoic acid (PubChem CID 116938095) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is 3-amino-3-(2,5-difluoro-4-methoxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-amino-3-(2,5-difluoro-4-methoxyphenyl)-2-methylpropanoic acid
PubChem CID116938095
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Name3-amino-3-(2,5-difluoro-4-methoxyphenyl)-2-methylpropanoic acid
SMILESCOc1cc(F)c(C(N)C(C)C(=O)O)cc1F
InChIInChI=1S/C11H13F2NO3/c1-5(11(15)16)10(14)6-3-8(13)9(17-2)4-7(6)12/h3-5,10H,14H2,1-2H3,(H,15,16)
InChIKeySVAKNTXCPJMGGJ-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 ≤ 500245.22
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(4-methoxy-2,5-dimethylphenyl)-2-methylpropanoic acid
CID 116938026
2-(2-fluoro-5-hydroxy-4-methoxyphenyl)propanoic acid
CID 117305117
2-(2,4-difluoro-5-methoxyphenyl)-2-hydroxyacetic acid
CID 117310492
3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid
CID 117359297
2-(2-fluoro-4-methoxy-5-propan-2-yloxyphenyl)propanoic acid
CID 117393928
methyl 2-(2,5-difluoro-4-methoxyphenyl)butanoate
CID 116964440
2-(2,5-difluoro-4-methoxyphenyl)-2-(methylamino)acetamide
CID 116961673
3-amino-3-(2,5-difluoro-4-methoxyphenyl)-N'-methylpropanehydrazide
CID 116849719
2-amino-N-[(2,5-difluoro-4-methoxyphenyl)methyl]propanamide
CID 115152405
2-(2,5-difluoro-4-methoxyphenyl)-N'-methylpropanehydrazide
CID 116847082
4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid
CID 117395965
(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)-2-methylbutan-1-amine
CID 171214001

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2,5-difluoro-4-methoxyphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-amino-3-(2,5-difluoro-4-methoxyphenyl)-2-methylpropanoic acid (CID 116938095) is 3-amino-3-(2,5-difluoro-4-methoxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-amino-3-(2,5-difluoro-4-methoxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-amino-3-(2,5-difluoro-4-methoxyphenyl)-2-methylpropanoic acid is COc1cc(F)c(C(N)C(C)C(=O)O)cc1F.
What is the InChIKey of 3-amino-3-(2,5-difluoro-4-methoxyphenyl)-2-methylpropanoic acid?
The InChIKey is SVAKNTXCPJMGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3/c1-5(11(15)16)10(14)6-3-8(13)9(17-2)4-7(6)12/h3-5,10H,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-3-(2,5-difluoro-4-methoxyphenyl)-2-methylpropanoic acid?
3-amino-3-(2,5-difluoro-4-methoxyphenyl)-2-methylpropanoic acid has a molecular weight of 245.22 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 3-amino-3-(2,5-difluoro-4-methoxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 116938095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).