3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid

C17H24O4 — CID 155669884

IUPAC3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid
SMILESCC(C(=O)OC(C)(C)C)C(CCc1ccccc1)C(=O)O
InChIInChI=1S/C17H24O4/c1-12(16(20)21-17(2,3)4)14(15(18)19)11-10-13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3,(H,18,19)
InChIKeyZENPVEZXLDFJFR-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.30
Rot. Bonds6

About 3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid

3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid (PubChem CID 155669884) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid
PubChem CID155669884
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid
SMILESCC(C(=O)OC(C)(C)C)C(CCc1ccccc1)C(=O)O
InChIInChI=1S/C17H24O4/c1-12(16(20)21-17(2,3)4)14(15(18)19)11-10-13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3,(H,18,19)
InChIKeyZENPVEZXLDFJFR-UHFFFAOYSA-N
XLogP3.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 56923716
tert-butyl (2S)-2-(amino-cyano-hydroxymethyl)-4-phenylbutanoate
CID 150595210
(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-2-propan-2-ylhexanoic acid
CID 20658003
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
(2S)-4-methyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-phenylbutan-2-yl]amino]pentanoic acid
CID 15172723
2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-phenylbutan-2-yl]amino]acetic acid
CID 54410327
4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate
CID 121340253
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736615
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736616
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
(2R)-2-tert-butyl-3-(2-phenylethyl)butanedioic acid
CID 70166534
4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate
CID 175438683

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid?
The IUPAC name of 3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid (CID 155669884) is 3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid.
What is the SMILES notation for 3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid?
The canonical SMILES for 3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid is CC(C(=O)OC(C)(C)C)C(CCc1ccccc1)C(=O)O.
What is the InChIKey of 3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid?
The InChIKey is ZENPVEZXLDFJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-12(16(20)21-17(2,3)4)14(15(18)19)11-10-13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3,(H,18,19).
What are the key properties of 3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid?
3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid is sourced from PubChem (CID 155669884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).