3-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid

C13H16FNO4 — CID 110834529

IUPAC3-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid
SMILESCOc1cc(CC(=O)NCC(C)C(=O)O)ccc1F
InChIInChI=1S/C13H16FNO4/c1-8(13(17)18)7-15-12(16)6-9-3-4-10(14)11(5-9)19-2/h3-5,8H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyZJEHPXFMELQBMM-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.21
Rot. Bonds6

About 3-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid

3-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid (PubChem CID 110834529) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 3-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid
PubChem CID110834529
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name3-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid
SMILESCOc1cc(CC(=O)NCC(C)C(=O)O)ccc1F
InChIInChI=1S/C13H16FNO4/c1-8(13(17)18)7-15-12(16)6-9-3-4-10(14)11(5-9)19-2/h3-5,8H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyZJEHPXFMELQBMM-UHFFFAOYSA-N
XLogP1.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]propanoic acid
CID 119237458
4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]butanoic acid
CID 110834525
3-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid
CID 110834507
(2R)-2-acetamido-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 54204153
2-(3,4-dimethoxyphenyl)-N-(3-hydroxy-2-methylpropyl)acetamide
CID 65036986
N-(2-hydroxypropyl)-2-(3-methoxy-4-methylphenyl)acetamide
CID 43394122
methyl 3-[[2-(3,4-difluorophenyl)acetyl]amino]-2-iodopropanoate
CID 103493208
2-(3-methoxy-4-methylphenyl)-N-[2-(methylamino)propyl]acetamide
CID 120827889
3-[[2-(3-aminophenyl)acetyl]amino]-2-methylpropanoic acid
CID 65349881
3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid
CID 43538671
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 9269129
3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-2-methylpropanoic acid
CID 115219467

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid (CID 110834529) is 3-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid is COc1cc(CC(=O)NCC(C)C(=O)O)ccc1F.
What is the InChIKey of 3-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid?
The InChIKey is ZJEHPXFMELQBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-8(13(17)18)7-15-12(16)6-9-3-4-10(14)11(5-9)19-2/h3-5,8H,6-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid?
3-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid has a molecular weight of 269.27 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 110834529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).