2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid

C11H12O6 — CID 19925824

IUPAC2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
SMILESO=C(O)C(O)C(O)C(=O)OCc1ccccc1
InChIInChI=1S/C11H12O6/c12-8(10(14)15)9(13)11(16)17-6-7-4-2-1-3-5-7/h1-5,8-9,12-13H,6H2,(H,14,15)
InChIKeyHNERUQGVRKFROS-UHFFFAOYSA-N
MW240.21 g/mol
LogP-0.46
Rot. Bonds5

About 2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid

2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid (PubChem CID 19925824) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is 2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
PubChem CID19925824
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Name2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
SMILESO=C(O)C(O)C(O)C(=O)OCc1ccccc1
InChIInChI=1S/C11H12O6/c12-8(10(14)15)9(13)11(16)17-6-7-4-2-1-3-5-7/h1-5,8-9,12-13H,6H2,(H,14,15)
InChIKeyHNERUQGVRKFROS-UHFFFAOYSA-N
XLogP-0.46
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 13210432
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
benzyl 2-amino-2-hydroxyacetate
CID 123342440
(2R,3R)-2,3-dihydroxy-4-oxo-4-(3-phenylpropoxy)butanoic acid
CID 141000752
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
4-[(2-fluorophenyl)methoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 150795709
benzyl (2R)-2-hydroxy-2-phenylacetate
CID 853755
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
benzyl (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 140997217
benzyl (2R)-4-amino-2-hydroxy-4-oxobutanoate
CID 11770072
benzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate
CID 10922133

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid?
The IUPAC name of 2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid (CID 19925824) is 2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid.
What is the SMILES notation for 2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid?
The canonical SMILES for 2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid is O=C(O)C(O)C(O)C(=O)OCc1ccccc1.
What is the InChIKey of 2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid?
The InChIKey is HNERUQGVRKFROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c12-8(10(14)15)9(13)11(16)17-6-7-4-2-1-3-5-7/h1-5,8-9,12-13H,6H2,(H,14,15).
What are the key properties of 2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid?
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid has a molecular weight of 240.21 g/mol, XLogP of -0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 19925824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).