(2S)-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid

C13H18O3 — CID 150088190

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid
SMILESCC(C)(C)O[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H18O3/c1-13(2,3)16-11(12(14)15)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,14,15)/t11-/m0/s1
InChIKeyDSRAXLWJLVSPSD-NSHDSACASA-N
MW222.28 g/mol
LogP2.50
Rot. Bonds4

About (2S)-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid (PubChem CID 150088190) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid
PubChem CID150088190
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid
SMILESCC(C)(C)O[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H18O3/c1-13(2,3)16-11(12(14)15)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,14,15)/t11-/m0/s1
InChIKeyDSRAXLWJLVSPSD-NSHDSACASA-N
XLogP2.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid (CID 150088190) is (2S)-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid is CC(C)(C)O[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid?
The InChIKey is DSRAXLWJLVSPSD-NSHDSACASA-N. The full InChI is InChI=1S/C13H18O3/c1-13(2,3)16-11(12(14)15)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid is sourced from PubChem (CID 150088190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).