(2S)-2-(2-phenylacetyl)oxybutanoic acid

C12H14O4 — CID 124585457

IUPAC(2S)-2-(2-phenylacetyl)oxybutanoic acid
SMILESCC[C@H](OC(=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H14O4/c1-2-10(12(14)15)16-11(13)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyCNVRHMLBQNCFPY-JTQLQIEISA-N
MW222.24 g/mol
LogP1.64
Rot. Bonds5

About (2S)-2-(2-phenylacetyl)oxybutanoic acid

(2S)-2-(2-phenylacetyl)oxybutanoic acid (PubChem CID 124585457) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (2S)-2-(2-phenylacetyl)oxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-phenylacetyl)oxybutanoic acid
PubChem CID124585457
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(2S)-2-(2-phenylacetyl)oxybutanoic acid
SMILESCC[C@H](OC(=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H14O4/c1-2-10(12(14)15)16-11(13)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyCNVRHMLBQNCFPY-JTQLQIEISA-N
XLogP1.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-phenylacetyl)oxybutanoic acid?
The IUPAC name of (2S)-2-(2-phenylacetyl)oxybutanoic acid (CID 124585457) is (2S)-2-(2-phenylacetyl)oxybutanoic acid.
What is the SMILES notation for (2S)-2-(2-phenylacetyl)oxybutanoic acid?
The canonical SMILES for (2S)-2-(2-phenylacetyl)oxybutanoic acid is CC[C@H](OC(=O)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(2-phenylacetyl)oxybutanoic acid?
The InChIKey is CNVRHMLBQNCFPY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14O4/c1-2-10(12(14)15)16-11(13)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-(2-phenylacetyl)oxybutanoic acid?
(2S)-2-(2-phenylacetyl)oxybutanoic acid has a molecular weight of 222.24 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-phenylacetyl)oxybutanoic acid is sourced from PubChem (CID 124585457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).