2-[3-(2-fluorophenyl)butanoylamino]-2-methylpentanoic acid

C16H22FNO3 — CID 119192367

IUPAC2-[3-(2-fluorophenyl)butanoylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)CC(C)c1ccccc1F)C(=O)O
InChIInChI=1S/C16H22FNO3/c1-4-9-16(3,15(20)21)18-14(19)10-11(2)12-7-5-6-8-13(12)17/h5-8,11H,4,9-10H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyOOTBQVLKFRCNTO-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.08
Rot. Bonds7

About 2-[3-(2-fluorophenyl)butanoylamino]-2-methylpentanoic acid

2-[3-(2-fluorophenyl)butanoylamino]-2-methylpentanoic acid (PubChem CID 119192367) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is 2-[3-(2-fluorophenyl)butanoylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(2-fluorophenyl)butanoylamino]-2-methylpentanoic acid
PubChem CID119192367
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name2-[3-(2-fluorophenyl)butanoylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)CC(C)c1ccccc1F)C(=O)O
InChIInChI=1S/C16H22FNO3/c1-4-9-16(3,15(20)21)18-14(19)10-11(2)12-7-5-6-8-13(12)17/h5-8,11H,4,9-10H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyOOTBQVLKFRCNTO-UHFFFAOYSA-N
XLogP3.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpentanoic acid
CID 120516951
2-[3-(2-fluorophenyl)butanoylamino]propanoic acid
CID 119225742
2-[3-(2-fluorophenyl)butanoylamino]acetic acid
CID 119171648
2-[1-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 114998260
3-[3-(2-fluorophenyl)butanoylamino]-3-phenylpropanoic acid
CID 119114018
2-[3-(2-fluorophenyl)butanoyl-methylamino]-2-methylpropanoic acid
CID 119200755
N-[(2S)-1-aminopropan-2-yl]-3-(2-fluorophenyl)butanamide
CID 120505857
2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpropanoic acid
CID 120515884
2-methyl-2-[[2-(2-propan-2-yloxyphenyl)acetyl]amino]pentanoic acid
CID 119192194
N-(3-aminobutyl)-3-(2-fluorophenyl)butanamide
CID 119499708
2-methyl-2-(1-phenylethylcarbamoylamino)pentanoic acid
CID 61187475
3-(2-fluorophenyl)-N-piperidin-4-ylbutanamide
CID 119390456

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-fluorophenyl)butanoylamino]-2-methylpentanoic acid?
The IUPAC name of 2-[3-(2-fluorophenyl)butanoylamino]-2-methylpentanoic acid (CID 119192367) is 2-[3-(2-fluorophenyl)butanoylamino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[3-(2-fluorophenyl)butanoylamino]-2-methylpentanoic acid?
The canonical SMILES for 2-[3-(2-fluorophenyl)butanoylamino]-2-methylpentanoic acid is CCCC(C)(NC(=O)CC(C)c1ccccc1F)C(=O)O.
What is the InChIKey of 2-[3-(2-fluorophenyl)butanoylamino]-2-methylpentanoic acid?
The InChIKey is OOTBQVLKFRCNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-4-9-16(3,15(20)21)18-14(19)10-11(2)12-7-5-6-8-13(12)17/h5-8,11H,4,9-10H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-[3-(2-fluorophenyl)butanoylamino]-2-methylpentanoic acid?
2-[3-(2-fluorophenyl)butanoylamino]-2-methylpentanoic acid has a molecular weight of 295.35 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-fluorophenyl)butanoylamino]-2-methylpentanoic acid is sourced from PubChem (CID 119192367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).