2-amino-3-(2-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid

C12H14FNO4 — CID 117390645

IUPAC2-amino-3-(2-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid
SMILESCOC(=O)c1cc(CC(N)C(=O)O)c(F)cc1C
InChIInChI=1S/C12H14FNO4/c1-6-3-9(13)7(5-10(14)11(15)16)4-8(6)12(17)18-2/h3-4,10H,5,14H2,1-2H3,(H,15,16)
InChIKeyLPSRDDQWQZQXIN-UHFFFAOYSA-N
MW255.25 g/mol
LogP0.88
Rot. Bonds4

About 2-amino-3-(2-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid

2-amino-3-(2-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid (PubChem CID 117390645) has the molecular formula C12H14FNO4 and a molecular weight of 255.25 g/mol. Its IUPAC name is 2-amino-3-(2-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid
PubChem CID117390645
Molecular FormulaC12H14FNO4
Molecular Weight255.25 g/mol
Exact Mass255.09
IUPAC Name2-amino-3-(2-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid
SMILESCOC(=O)c1cc(CC(N)C(=O)O)c(F)cc1C
InChIInChI=1S/C12H14FNO4/c1-6-3-9(13)7(5-10(14)11(15)16)4-8(6)12(17)18-2/h3-4,10H,5,14H2,1-2H3,(H,15,16)
InChIKeyLPSRDDQWQZQXIN-UHFFFAOYSA-N
XLogP0.88
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-fluoro-5-(2-hydroxyethyl)-2-methylbenzoate
CID 117302808
2-amino-3-(4-fluoro-2-methoxy-5-methylphenyl)propanoic acid
CID 117326521
2-amino-3-(5-fluoro-2,4-dimethylphenyl)propanoic acid
CID 84781647
2-amino-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid
CID 117370022
2-amino-3-[2-fluoro-4-methoxy-5-(methoxymethyl)phenyl]propanoic acid
CID 117395987
(2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid;hydrate
CID 66764594
2-amino-3-(2,4-difluoro-5-propan-2-ylphenyl)propanoic acid
CID 117359429
2-amino-3-(3,5-difluoro-2,4-dimethylphenyl)propanoic acid
CID 84792629
2-amino-3-(2,5-difluoro-4-hydroxyphenyl)propanoic acid;sulfurofluoridic acid
CID 175511239
2-amino-3-(2-hydroxy-5-methoxy-4-methylphenyl)propanoic acid
CID 117323060
methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate
CID 171238194
2-amino-3-(4-fluoro-5-hydroxy-2-methoxyphenyl)propanoic acid
CID 117329895

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(2-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid (CID 117390645) is 2-amino-3-(2-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(2-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid is COC(=O)c1cc(CC(N)C(=O)O)c(F)cc1C.
What is the InChIKey of 2-amino-3-(2-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid?
The InChIKey is LPSRDDQWQZQXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-6-3-9(13)7(5-10(14)11(15)16)4-8(6)12(17)18-2/h3-4,10H,5,14H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-3-(2-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid?
2-amino-3-(2-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid has a molecular weight of 255.25 g/mol, XLogP of 0.88, 4 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-5-methoxycarbonyl-4-methylphenyl)propanoic acid is sourced from PubChem (CID 117390645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).