(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid

C14H18O4 — CID 10658312

IUPAC(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C14H18O4/c1-14(2,3)18-12(15)9-11(13(16)17)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeyICZBQHPMSPTRJO-NSHDSACASA-N
MW250.29 g/mol
LogP2.59
Rot. Bonds4

About (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid

(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid (PubChem CID 10658312) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid
PubChem CID10658312
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C14H18O4/c1-14(2,3)18-12(15)9-11(13(16)17)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeyICZBQHPMSPTRJO-NSHDSACASA-N
XLogP2.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid?
The IUPAC name of (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid (CID 10658312) is (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid is CC(C)(C)OC(=O)C[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid?
The InChIKey is ICZBQHPMSPTRJO-NSHDSACASA-N. The full InChI is InChI=1S/C14H18O4/c1-14(2,3)18-12(15)9-11(13(16)17)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid?
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 10658312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).