2-amino-3-(3-fluoro-4-methoxyphenyl)-3-oxopropanoic acid

C10H10FNO4 — CID 116920466

IUPAC2-amino-3-(3-fluoro-4-methoxyphenyl)-3-oxopropanoic acid
SMILESCOc1ccc(C(=O)C(N)C(=O)O)cc1F
InChIInChI=1S/C10H10FNO4/c1-16-7-3-2-5(4-6(7)11)9(13)8(12)10(14)15/h2-4,8H,12H2,1H3,(H,14,15)
InChIKeyIMWHREQDYGUMFW-UHFFFAOYSA-N
MW227.19 g/mol
LogP0.43
Rot. Bonds4

About 2-amino-3-(3-fluoro-4-methoxyphenyl)-3-oxopropanoic acid

2-amino-3-(3-fluoro-4-methoxyphenyl)-3-oxopropanoic acid (PubChem CID 116920466) has the molecular formula C10H10FNO4 and a molecular weight of 227.19 g/mol. Its IUPAC name is 2-amino-3-(3-fluoro-4-methoxyphenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-fluoro-4-methoxyphenyl)-3-oxopropanoic acid
PubChem CID116920466
Molecular FormulaC10H10FNO4
Molecular Weight227.19 g/mol
Exact Mass227.06
IUPAC Name2-amino-3-(3-fluoro-4-methoxyphenyl)-3-oxopropanoic acid
SMILESCOc1ccc(C(=O)C(N)C(=O)O)cc1F
InChIInChI=1S/C10H10FNO4/c1-16-7-3-2-5(4-6(7)11)9(13)8(12)10(14)15/h2-4,8H,12H2,1H3,(H,14,15)
InChIKeyIMWHREQDYGUMFW-UHFFFAOYSA-N
XLogP0.43
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 82048621
2-amino-3-(4-methoxy-3-propan-2-ylphenyl)-3-oxopropanoic acid
CID 116920480
3-amino-1-(3-fluoro-4-methoxyphenyl)-2-methylpropan-1-one
CID 116564462
(2R)-2-bromo-1-(3-fluoro-4-methoxyphenyl)-2-phenylethanone
CID 914585
(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methanone
CID 3021160
3-fluoro-4-methoxybenzoate
CID 4251674
2-cyclopropyl-1-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 83153883
2-chloro-1-(3-fluoro-4-methoxyphenyl)-2-(4-fluorophenyl)ethanone
CID 81242733
2-(aminomethyl)-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-1-one
CID 116597896
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 23354759
2-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 82281962
1-(3-fluoro-4-methoxyphenyl)-2-hydroxy-3-(methylamino)propan-1-one
CID 116826719

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-fluoro-4-methoxyphenyl)-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-(3-fluoro-4-methoxyphenyl)-3-oxopropanoic acid (CID 116920466) is 2-amino-3-(3-fluoro-4-methoxyphenyl)-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-(3-fluoro-4-methoxyphenyl)-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-(3-fluoro-4-methoxyphenyl)-3-oxopropanoic acid is COc1ccc(C(=O)C(N)C(=O)O)cc1F.
What is the InChIKey of 2-amino-3-(3-fluoro-4-methoxyphenyl)-3-oxopropanoic acid?
The InChIKey is IMWHREQDYGUMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO4/c1-16-7-3-2-5(4-6(7)11)9(13)8(12)10(14)15/h2-4,8H,12H2,1H3,(H,14,15).
What are the key properties of 2-amino-3-(3-fluoro-4-methoxyphenyl)-3-oxopropanoic acid?
2-amino-3-(3-fluoro-4-methoxyphenyl)-3-oxopropanoic acid has a molecular weight of 227.19 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-fluoro-4-methoxyphenyl)-3-oxopropanoic acid is sourced from PubChem (CID 116920466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).