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

C10H11F2NO3 — CID 46737478

IUPAC2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid
SMILESCOc1c(F)cc(CC(N)C(=O)O)cc1F
InChIInChI=1S/C10H11F2NO3/c1-16-9-6(11)2-5(3-7(9)12)4-8(13)10(14)15/h2-3,8H,4,13H2,1H3,(H,14,15)
InChIKeyCWCYNBXXDKLYGK-UHFFFAOYSA-N
MW231.20 g/mol
LogP0.93
Rot. Bonds4

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

2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid (PubChem CID 46737478) has the molecular formula C10H11F2NO3 and a molecular weight of 231.20 g/mol. Its IUPAC name is 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid
PubChem CID46737478
Molecular FormulaC10H11F2NO3
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Name2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid
SMILESCOc1c(F)cc(CC(N)C(=O)O)cc1F
InChIInChI=1S/C10H11F2NO3/c1-16-9-6(11)2-5(3-7(9)12)4-8(13)10(14)15/h2-3,8H,4,13H2,1H3,(H,14,15)
InChIKeyCWCYNBXXDKLYGK-UHFFFAOYSA-N
XLogP0.93
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoate
CID 170885235
[4-[(2S)-2-amino-2-carboxyethyl]-2,6-difluorophenyl](211At)astatine-211
CID 86279563
(2S)-2-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
CID 71742199
2-amino-3-(3-bromo-4-methoxy-5-methylphenyl)propanoic acid
CID 117464888
2-amino-3-(3-amino-4,5-difluorophenyl)propanoic acid
CID 117115180
3-(4-acetyloxy-3,5-dimethoxyphenyl)-2-aminopropanoic acid
CID 170879558
2-amino-3-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]propanoic acid
CID 117479208
(2R)-2-amino-3-(4-fluoro-3,5-dimethylphenyl)propanoic acid
CID 93478162
2-amino-3-(4-chloro-3,5-difluoro-2-methoxyphenyl)propanoic acid
CID 117418267
2-amino-3-(7-fluoro-1,3-dimethylindol-5-yl)propanoic acid
CID 115003704
(2S)-2-amino-3-(3-hydroxy-5-methoxyphenyl)propanoic acid
CID 39869077
(2R)-2-amino-3-(3-hydroxy-5-methoxyphenyl)propanoic acid
CID 39869075

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid (CID 46737478) is 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid is COc1c(F)cc(CC(N)C(=O)O)cc1F.
What is the InChIKey of 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid?
The InChIKey is CWCYNBXXDKLYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO3/c1-16-9-6(11)2-5(3-7(9)12)4-8(13)10(14)15/h2-3,8H,4,13H2,1H3,(H,14,15).
What are the key properties of 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid?
2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid has a molecular weight of 231.20 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 46737478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).