2-amino-3-[2-fluoro-4-methoxy-5-(methoxymethyl)phenyl]propanoic acid

C12H16FNO4 — CID 117395987

IUPAC2-amino-3-[2-fluoro-4-methoxy-5-(methoxymethyl)phenyl]propanoic acid
SMILESCOCc1cc(CC(N)C(=O)O)c(F)cc1OC
InChIInChI=1S/C12H16FNO4/c1-17-6-8-3-7(4-10(14)12(15)16)9(13)5-11(8)18-2/h3,5,10H,4,6,14H2,1-2H3,(H,15,16)
InChIKeyNHERDFVWVWYRPB-UHFFFAOYSA-N
MW257.26 g/mol
LogP0.94
Rot. Bonds6

About 2-amino-3-[2-fluoro-4-methoxy-5-(methoxymethyl)phenyl]propanoic acid

2-amino-3-[2-fluoro-4-methoxy-5-(methoxymethyl)phenyl]propanoic acid (PubChem CID 117395987) has the molecular formula C12H16FNO4 and a molecular weight of 257.26 g/mol. Its IUPAC name is 2-amino-3-[2-fluoro-4-methoxy-5-(methoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-fluoro-4-methoxy-5-(methoxymethyl)phenyl]propanoic acid
PubChem CID117395987
Molecular FormulaC12H16FNO4
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name2-amino-3-[2-fluoro-4-methoxy-5-(methoxymethyl)phenyl]propanoic acid
SMILESCOCc1cc(CC(N)C(=O)O)c(F)cc1OC
InChIInChI=1S/C12H16FNO4/c1-17-6-8-3-7(4-10(14)12(15)16)9(13)5-11(8)18-2/h3,5,10H,4,6,14H2,1-2H3,(H,15,16)
InChIKeyNHERDFVWVWYRPB-UHFFFAOYSA-N
XLogP0.94
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-fluoro-4-methoxy-5-(methoxymethyl)phenyl]acetic acid
CID 117328325
2-amino-3-(4-fluoro-5-hydroxy-2-methoxyphenyl)propanoic acid
CID 117329895
2-amino-3-(4-fluoro-2-methoxy-5-methylphenyl)propanoic acid
CID 117326521
2-amino-2-[2-fluoro-4-methoxy-5-(methoxymethyl)phenyl]ethanol
CID 117330301
2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544
2-amino-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid
CID 117370022
(2R)-2-amino-3-(4-chloro-2-methoxyphenyl)propanoic acid
CID 96802774
2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid
CID 117435384
2-amino-3-[2-chloro-6-(methoxymethyl)phenyl]propanoic acid
CID 117361170
N-[[2-fluoro-4-methoxy-5-(methoxymethyl)phenyl]methyl]hydroxylamine
CID 117306502
2-amino-3-(2-hydroxy-5-methoxy-4-methylphenyl)propanoic acid
CID 117323060
2-amino-3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanoic acid
CID 117494622

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-fluoro-4-methoxy-5-(methoxymethyl)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[2-fluoro-4-methoxy-5-(methoxymethyl)phenyl]propanoic acid (CID 117395987) is 2-amino-3-[2-fluoro-4-methoxy-5-(methoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[2-fluoro-4-methoxy-5-(methoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[2-fluoro-4-methoxy-5-(methoxymethyl)phenyl]propanoic acid is COCc1cc(CC(N)C(=O)O)c(F)cc1OC.
What is the InChIKey of 2-amino-3-[2-fluoro-4-methoxy-5-(methoxymethyl)phenyl]propanoic acid?
The InChIKey is NHERDFVWVWYRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4/c1-17-6-8-3-7(4-10(14)12(15)16)9(13)5-11(8)18-2/h3,5,10H,4,6,14H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-3-[2-fluoro-4-methoxy-5-(methoxymethyl)phenyl]propanoic acid?
2-amino-3-[2-fluoro-4-methoxy-5-(methoxymethyl)phenyl]propanoic acid has a molecular weight of 257.26 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-fluoro-4-methoxy-5-(methoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 117395987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).