(2S)-2-[4-[(2S)-2-ethyl-3-oxobutyl]-2-fluorophenyl]propanoic acid

C15H19FO3 — CID 124510517

IUPAC(2S)-2-[4-[(2S)-2-ethyl-3-oxobutyl]-2-fluorophenyl]propanoic acid
SMILESCC[C@@H](Cc1ccc([C@H](C)C(=O)O)c(F)c1)C(C)=O
InChIInChI=1S/C15H19FO3/c1-4-12(10(3)17)7-11-5-6-13(14(16)8-11)9(2)15(18)19/h5-6,8-9,12H,4,7H2,1-3H3,(H,18,19)/t9-,12-/m0/s1
InChIKeyRZBGHDCBRKXDTF-CABZTGNLSA-N
MW266.31 g/mol
LogP3.17
Rot. Bonds6

About (2S)-2-[4-[(2S)-2-ethyl-3-oxobutyl]-2-fluorophenyl]propanoic acid

(2S)-2-[4-[(2S)-2-ethyl-3-oxobutyl]-2-fluorophenyl]propanoic acid (PubChem CID 124510517) has the molecular formula C15H19FO3 and a molecular weight of 266.31 g/mol. Its IUPAC name is (2S)-2-[4-[(2S)-2-ethyl-3-oxobutyl]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(2S)-2-ethyl-3-oxobutyl]-2-fluorophenyl]propanoic acid
PubChem CID124510517
Molecular FormulaC15H19FO3
Molecular Weight266.31 g/mol
Exact Mass266.13
IUPAC Name(2S)-2-[4-[(2S)-2-ethyl-3-oxobutyl]-2-fluorophenyl]propanoic acid
SMILESCC[C@@H](Cc1ccc([C@H](C)C(=O)O)c(F)c1)C(C)=O
InChIInChI=1S/C15H19FO3/c1-4-12(10(3)17)7-11-5-6-13(14(16)8-11)9(2)15(18)19/h5-6,8-9,12H,4,7H2,1-3H3,(H,18,19)/t9-,12-/m0/s1
InChIKeyRZBGHDCBRKXDTF-CABZTGNLSA-N
XLogP3.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-chloro-3-fluorophenyl)methyl]pentan-2-one
CID 107882807
3-[(3,4-difluorophenyl)methyl]-5-hydroxypentan-2-one
CID 103343871
2-(4-bromo-2-fluorophenyl)propanoic acid
CID 67119220
alumane;3-benzylpentan-2-one
CID 174773852
2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 61130269
2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentanoic acid
CID 107883000
(2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid
CID 94240674
2-(2-fluoro-4-methoxycarbonylphenyl)propanoic acid
CID 117324862
3-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxypentan-2-one
CID 103344031
2-[2-bromo-4-(hydroxymethyl)phenyl]propanoic acid
CID 84806104
2-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 107882988
(2S)-2-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 175817346

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2S)-2-ethyl-3-oxobutyl]-2-fluorophenyl]propanoic acid?
The IUPAC name of (2S)-2-[4-[(2S)-2-ethyl-3-oxobutyl]-2-fluorophenyl]propanoic acid (CID 124510517) is (2S)-2-[4-[(2S)-2-ethyl-3-oxobutyl]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[(2S)-2-ethyl-3-oxobutyl]-2-fluorophenyl]propanoic acid?
The canonical SMILES for (2S)-2-[4-[(2S)-2-ethyl-3-oxobutyl]-2-fluorophenyl]propanoic acid is CC[C@@H](Cc1ccc([C@H](C)C(=O)O)c(F)c1)C(C)=O.
What is the InChIKey of (2S)-2-[4-[(2S)-2-ethyl-3-oxobutyl]-2-fluorophenyl]propanoic acid?
The InChIKey is RZBGHDCBRKXDTF-CABZTGNLSA-N. The full InChI is InChI=1S/C15H19FO3/c1-4-12(10(3)17)7-11-5-6-13(14(16)8-11)9(2)15(18)19/h5-6,8-9,12H,4,7H2,1-3H3,(H,18,19)/t9-,12-/m0/s1.
What are the key properties of (2S)-2-[4-[(2S)-2-ethyl-3-oxobutyl]-2-fluorophenyl]propanoic acid?
(2S)-2-[4-[(2S)-2-ethyl-3-oxobutyl]-2-fluorophenyl]propanoic acid has a molecular weight of 266.31 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2S)-2-ethyl-3-oxobutyl]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 124510517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).