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

C13H14FNO4 — CID 119350223

IUPAC2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]amino]acetic acid
SMILESCC(CC(=O)NCC(=O)O)C(=O)c1cccc(F)c1
InChIInChI=1S/C13H14FNO4/c1-8(5-11(16)15-7-12(17)18)13(19)9-3-2-4-10(14)6-9/h2-4,6,8H,5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyQSZKEAKBCPZCIF-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.24
Rot. Bonds6

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

2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]amino]acetic acid (PubChem CID 119350223) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is 2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]amino]acetic acid
PubChem CID119350223
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Name2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]amino]acetic acid
SMILESCC(CC(=O)NCC(=O)O)C(=O)c1cccc(F)c1
InChIInChI=1S/C13H14FNO4/c1-8(5-11(16)15-7-12(17)18)13(19)9-3-2-4-10(14)6-9/h2-4,6,8H,5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyQSZKEAKBCPZCIF-UHFFFAOYSA-N
XLogP1.24
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-fluorophenyl)-3-methyl-N-[2-(methylamino)propyl]-4-oxobutanamide;hydrochloride
CID 120832487
N-(2-amino-2-methylpropyl)-4-(3-fluorophenyl)-3-methyl-4-oxobutanamide;hydrochloride
CID 119626886
N-[(2R)-2-(ethylamino)propyl]-4-(3-fluorophenyl)-3-methyl-4-oxobutanamide
CID 120654075
2-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]acetic acid
CID 119350465
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-(3-fluorophenyl)-3-methyl-4-oxobutanamide
CID 119525803
(3S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-(3-fluorophenyl)-3-methyl-4-oxobutanamide
CID 95904870
1-(3-fluorophenyl)-2-methyl-3-(methylamino)propan-1-one
CID 116586938
2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-propan-2-ylamino]acetic acid
CID 120580755
3-[(3-fluorobenzoyl)amino]butanoic acid
CID 43240622
3-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-methylamino]-2-methylpropanoic acid
CID 122111701
4-(3-fluorophenyl)-3-methyl-4-oxo-N-(2-piperidin-3-ylethyl)butanamide;hydrochloride
CID 119556045
(3R)-4-(3-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 94173994

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]amino]acetic acid?
The IUPAC name of 2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]amino]acetic acid (CID 119350223) is 2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]amino]acetic acid is CC(CC(=O)NCC(=O)O)C(=O)c1cccc(F)c1.
What is the InChIKey of 2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]amino]acetic acid?
The InChIKey is QSZKEAKBCPZCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-8(5-11(16)15-7-12(17)18)13(19)9-3-2-4-10(14)6-9/h2-4,6,8H,5,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]amino]acetic acid?
2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]amino]acetic acid has a molecular weight of 267.26 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 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]amino]acetic acid is sourced from PubChem (CID 119350223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).