2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid

C15H20FNO3 — CID 43092855

IUPAC2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H20FNO3/c1-10(2)9-13(15(19)20)17-14(18)8-5-11-3-6-12(16)7-4-11/h3-4,6-7,10,13H,5,8-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyXBIXWZMGNPTEDS-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.37
Rot. Bonds7

About 2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid

2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid (PubChem CID 43092855) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid
PubChem CID43092855
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H20FNO3/c1-10(2)9-13(15(19)20)17-14(18)8-5-11-3-6-12(16)7-4-11/h3-4,6-7,10,13H,5,8-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyXBIXWZMGNPTEDS-UHFFFAOYSA-N
XLogP2.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[3-(4-fluorophenyl)propanoylamino]pentanoic acid
CID 93252359
2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 43353252
(2S)-2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 61137913
2-[(4-fluorophenyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 3676816
2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid
CID 51065244
3-(4-fluorophenyl)-N-(1-hydroxypropan-2-yl)propanamide
CID 43418758
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
CID 119188562
(2R)-4-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]pentanoic acid
CID 119363512
3-(4-fluorophenyl)-N-(1-phenylethyl)propanamide
CID 47112649
3-(4-fluorophenyl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 94870735
3-(4-fluorophenyl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 95901327

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid (CID 43092855) is 2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid is CC(C)CC(NC(=O)CCc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid?
The InChIKey is XBIXWZMGNPTEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-10(2)9-13(15(19)20)17-14(18)8-5-11-3-6-12(16)7-4-11/h3-4,6-7,10,13H,5,8-9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid?
2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid has a molecular weight of 281.33 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 43092855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).