2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid

C16H20FNO5 — CID 120686277

IUPAC2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CCC(=O)c1ccc(OC)c(F)c1)C(=O)O
InChIInChI=1S/C16H20FNO5/c1-4-16(2,15(21)22)18-14(20)8-6-12(19)10-5-7-13(23-3)11(17)9-10/h5,7,9H,4,6,8H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyGHHQOQXNWXMGGS-UHFFFAOYSA-N
MW325.34 g/mol
LogP2.17
Rot. Bonds8

About 2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid

2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid (PubChem CID 120686277) has the molecular formula C16H20FNO5 and a molecular weight of 325.34 g/mol. Its IUPAC name is 2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid
PubChem CID120686277
Molecular FormulaC16H20FNO5
Molecular Weight325.34 g/mol
Exact Mass325.13
IUPAC Name2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CCC(=O)c1ccc(OC)c(F)c1)C(=O)O
InChIInChI=1S/C16H20FNO5/c1-4-16(2,15(21)22)18-14(20)8-6-12(19)10-5-7-13(23-3)11(17)9-10/h5,7,9H,4,6,8H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyGHHQOQXNWXMGGS-UHFFFAOYSA-N
XLogP2.17
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid
CID 108808125
N-(2-amino-2-methylpropyl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanamide
CID 119626874
methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 65096259
2-[4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697343
4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 119352903
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-fluoro-4-methoxybenzamide
CID 62919550
1-(3-fluoro-4-methoxyphenyl)undecan-1-one
CID 22446418
3-ethoxy-1-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 105097300
1-(3-fluoro-4-methoxyphenyl)-3-phenylpropan-1-one
CID 43474033
1-(3-fluoro-4-methoxyphenyl)-4-(methylamino)butan-1-one
CID 116555583
4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)butane-1,3-dione
CID 15484969
5-amino-1-(3-fluoro-4-methoxyphenyl)pentan-1-one
CID 116571948

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid (CID 120686277) is 2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid is CCC(C)(NC(=O)CCC(=O)c1ccc(OC)c(F)c1)C(=O)O.
What is the InChIKey of 2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid?
The InChIKey is GHHQOQXNWXMGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO5/c1-4-16(2,15(21)22)18-14(20)8-6-12(19)10-5-7-13(23-3)11(17)9-10/h5,7,9H,4,6,8H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid?
2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid has a molecular weight of 325.34 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 120686277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).