2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-propan-2-ylamino]acetic acid

C16H20FNO4 — CID 120580755

IUPAC2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-propan-2-ylamino]acetic acid
SMILESCC(CC(=O)N(CC(=O)O)C(C)C)C(=O)c1cccc(F)c1
InChIInChI=1S/C16H20FNO4/c1-10(2)18(9-15(20)21)14(19)7-11(3)16(22)12-5-4-6-13(17)8-12/h4-6,8,10-11H,7,9H2,1-3H3,(H,20,21)
InChIKeyXFKPIBSXHNIDSW-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.36
Rot. Bonds7

About 2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-propan-2-ylamino]acetic acid

2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-propan-2-ylamino]acetic acid (PubChem CID 120580755) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-propan-2-ylamino]acetic acid
PubChem CID120580755
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-propan-2-ylamino]acetic acid
SMILESCC(CC(=O)N(CC(=O)O)C(C)C)C(=O)c1cccc(F)c1
InChIInChI=1S/C16H20FNO4/c1-10(2)18(9-15(20)21)14(19)7-11(3)16(22)12-5-4-6-13(17)8-12/h4-6,8,10-11H,7,9H2,1-3H3,(H,20,21)
InChIKeyXFKPIBSXHNIDSW-UHFFFAOYSA-N
XLogP2.36
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-methylamino]-2-methylpropanoic acid
CID 122111701
2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]amino]acetic acid
CID 119350223
2-[2-(3-fluorophenyl)propanoyl-propan-2-ylamino]acetic acid
CID 119198714
1-(3-fluorophenyl)-2-methyl-3-(methylamino)propan-1-one
CID 116586938
2-[[2-[(2,4-difluorobenzoyl)amino]acetyl]-propan-2-ylamino]acetic acid
CID 139013505
(3R)-4-(3-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 94173994
N-ethyl-3-fluoro-N-propan-2-ylbenzamide;methane
CID 142548394
3-[ethyl-(3-fluorobenzoyl)amino]butanoic acid
CID 62821196
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
CID 60830344
2-[(3-fluoro-5-methylbenzoyl)-propan-2-ylamino]acetic acid
CID 112700735
2-[benzoyl(propan-2-yl)amino]acetic acid
CID 60830657
2-[[2-(4-fluorophenoxy)acetyl]-propan-2-ylamino]acetic acid
CID 55020988

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-propan-2-ylamino]acetic acid (CID 120580755) is 2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-propan-2-ylamino]acetic acid is CC(CC(=O)N(CC(=O)O)C(C)C)C(=O)c1cccc(F)c1.
What is the InChIKey of 2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-propan-2-ylamino]acetic acid?
The InChIKey is XFKPIBSXHNIDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-10(2)18(9-15(20)21)14(19)7-11(3)16(22)12-5-4-6-13(17)8-12/h4-6,8,10-11H,7,9H2,1-3H3,(H,20,21).
What are the key properties of 2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-propan-2-ylamino]acetic acid?
2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-propan-2-ylamino]acetic acid has a molecular weight of 309.34 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 120580755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).