4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid

C16H22O4 — CID 67209446

IUPAC4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
SMILESC[C@H](c1ccccc1)C(CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H22O4/c1-11(12-8-6-5-7-9-12)13(15(18)19)10-14(17)20-16(2,3)4/h5-9,11,13H,10H2,1-4H3,(H,18,19)/t11-,13?/m1/s1
InChIKeyKNMVTXIEYBDJSD-JTDNENJMSA-N
MW278.35 g/mol
LogP3.22
Rot. Bonds5

About 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid

4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid (PubChem CID 67209446) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
PubChem CID67209446
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
SMILESC[C@H](c1ccccc1)C(CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H22O4/c1-11(12-8-6-5-7-9-12)13(15(18)19)10-14(17)20-16(2,3)4/h5-9,11,13H,10H2,1-4H3,(H,18,19)/t11-,13?/m1/s1
InChIKeyKNMVTXIEYBDJSD-JTDNENJMSA-N
XLogP3.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959
tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate
CID 101129799
2-(1-phenylethyl)butanedioic acid
CID 2837676
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
CID 174297435
tert-butyl (3S)-4-oxo-3-phenylbutanoate
CID 165121865
2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 158254830
4-O-tert-butyl 1-O-[(2S,3S)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate
CID 161172389
dimethyl 2-(1-phenylethyl)butanedioate
CID 53348868
(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 122408523
2-(aminomethyl)-3-phenylbutanoic acid
CID 69267267
tert-butyl (3R)-3-anilino-3-phenylpropanoate
CID 134904442
tert-butyl (3S)-3-methyl-4-phenylsulfanylbutanoate
CID 163971039

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid (CID 67209446) is 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid is C[C@H](c1ccccc1)C(CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid?
The InChIKey is KNMVTXIEYBDJSD-JTDNENJMSA-N. The full InChI is InChI=1S/C16H22O4/c1-11(12-8-6-5-7-9-12)13(15(18)19)10-14(17)20-16(2,3)4/h5-9,11,13H,10H2,1-4H3,(H,18,19)/t11-,13?/m1/s1.
What are the key properties of 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid?
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid is sourced from PubChem (CID 67209446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).