3-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-methylamino]-2-methylpropanoic acid

C16H20FNO4 — CID 122111701

IUPAC3-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)CC(C)C(=O)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C16H20FNO4/c1-10(15(20)12-5-4-6-13(17)8-12)7-14(19)18(3)9-11(2)16(21)22/h4-6,8,10-11H,7,9H2,1-3H3,(H,21,22)
InChIKeyCHSZODMOTKAHJA-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.21
Rot. Bonds7

About 3-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-methylamino]-2-methylpropanoic acid

3-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-methylamino]-2-methylpropanoic acid (PubChem CID 122111701) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is 3-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-methylamino]-2-methylpropanoic acid
PubChem CID122111701
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name3-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)CC(C)C(=O)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C16H20FNO4/c1-10(15(20)12-5-4-6-13(17)8-12)7-14(19)18(3)9-11(2)16(21)22/h4-6,8,10-11H,7,9H2,1-3H3,(H,21,22)
InChIKeyCHSZODMOTKAHJA-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-propan-2-ylamino]acetic acid
CID 120580755
(2R)-3-[[2-(2,4-difluorophenyl)acetyl]-methylamino]-2-methylpropanoic acid
CID 124517356
2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]amino]acetic acid
CID 119350223
3-[[2-(3-fluorophenyl)-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid
CID 119228626
3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 55007271
1-(3-fluorophenyl)-2-methyl-3-(methylamino)propan-1-one
CID 116586938
(3R)-4-(3-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 94173994
(3S,4S)-1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112351
2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid
CID 119228621
3-[3-fluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
CID 82319342
3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid
CID 55008235
(3S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-(3-fluorophenyl)-3-methyl-4-oxobutanamide
CID 95904870

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-methylamino]-2-methylpropanoic acid (CID 122111701) is 3-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)CC(C)C(=O)c1cccc(F)c1)C(=O)O.
What is the InChIKey of 3-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is CHSZODMOTKAHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-10(15(20)12-5-4-6-13(17)8-12)7-14(19)18(3)9-11(2)16(21)22/h4-6,8,10-11H,7,9H2,1-3H3,(H,21,22).
What are the key properties of 3-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-methylamino]-2-methylpropanoic acid?
3-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 309.34 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122111701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).