(2S)-2-hydroxy-4-oxo-4-phenylmethoxybutanoic acid

C11H12O5 — CID 3050318

IUPAC(2S)-2-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
SMILESO=C(C[C@H](O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C11H12O5/c12-9(11(14)15)6-10(13)16-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,14,15)/t9-/m0/s1
InChIKeyIBFHVVYOZSCYNN-VIFPVBQESA-N
MW224.21 g/mol
LogP0.57
Rot. Bonds5

About (2S)-2-hydroxy-4-oxo-4-phenylmethoxybutanoic acid

(2S)-2-hydroxy-4-oxo-4-phenylmethoxybutanoic acid (PubChem CID 3050318) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-oxo-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
PubChem CID3050318
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name(2S)-2-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
SMILESO=C(C[C@H](O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C11H12O5/c12-9(11(14)15)6-10(13)16-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,14,15)/t9-/m0/s1
InChIKeyIBFHVVYOZSCYNN-VIFPVBQESA-N
XLogP0.57
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-oxo-4-phenylmethoxybutanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-oxo-4-phenylmethoxybutanoic acid (CID 3050318) is (2S)-2-hydroxy-4-oxo-4-phenylmethoxybutanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-oxo-4-phenylmethoxybutanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-oxo-4-phenylmethoxybutanoic acid is O=C(C[C@H](O)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-2-hydroxy-4-oxo-4-phenylmethoxybutanoic acid?
The InChIKey is IBFHVVYOZSCYNN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12O5/c12-9(11(14)15)6-10(13)16-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-oxo-4-phenylmethoxybutanoic acid?
(2S)-2-hydroxy-4-oxo-4-phenylmethoxybutanoic acid has a molecular weight of 224.21 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-oxo-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 3050318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).