2-[(2S)-2-hydroxypropanoyl]oxy-4-oxo-4-phenylmethoxybutanoic acid

C14H16O7 — CID 143088926

IUPAC2-[(2S)-2-hydroxypropanoyl]oxy-4-oxo-4-phenylmethoxybutanoic acid
SMILESC[C@H](O)C(=O)OC(CC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H16O7/c1-9(15)14(19)21-11(13(17)18)7-12(16)20-8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,17,18)/t9-,11?/m0/s1
InChIKeyJLKYKGNPMSWBOH-FTNKSUMCSA-N
MW296.27 g/mol
LogP0.50
Rot. Bonds7

About 2-[(2S)-2-hydroxypropanoyl]oxy-4-oxo-4-phenylmethoxybutanoic acid

2-[(2S)-2-hydroxypropanoyl]oxy-4-oxo-4-phenylmethoxybutanoic acid (PubChem CID 143088926) has the molecular formula C14H16O7 and a molecular weight of 296.27 g/mol. Its IUPAC name is 2-[(2S)-2-hydroxypropanoyl]oxy-4-oxo-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name2-[(2S)-2-hydroxypropanoyl]oxy-4-oxo-4-phenylmethoxybutanoic acid
PubChem CID143088926
Molecular FormulaC14H16O7
Molecular Weight296.27 g/mol
Exact Mass296.09
IUPAC Name2-[(2S)-2-hydroxypropanoyl]oxy-4-oxo-4-phenylmethoxybutanoic acid
SMILESC[C@H](O)C(=O)OC(CC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H16O7/c1-9(15)14(19)21-11(13(17)18)7-12(16)20-8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,17,18)/t9-,11?/m0/s1
InChIKeyJLKYKGNPMSWBOH-FTNKSUMCSA-N
XLogP0.50
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 3-hydroxybutanoate
CID 562226
[(2R)-1-oxo-1-[(2R)-1-oxo-1-[(2R)-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-hydroxypropanoate
CID 126705764
benzyl 3,4-dimethylhexanoate
CID 123356915
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl (3S,4S)-3-hydroxy-4-methylhexanoate
CID 125473269
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl 3-hydroxy-6-methylheptanoate
CID 10824589
benzyl 3-carbonochloridoyloxybutanoate
CID 141482174
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
benzyl 3-hydroxy-3-phenylpropanoate
CID 15466820

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-hydroxypropanoyl]oxy-4-oxo-4-phenylmethoxybutanoic acid?
The IUPAC name of 2-[(2S)-2-hydroxypropanoyl]oxy-4-oxo-4-phenylmethoxybutanoic acid (CID 143088926) is 2-[(2S)-2-hydroxypropanoyl]oxy-4-oxo-4-phenylmethoxybutanoic acid.
What is the SMILES notation for 2-[(2S)-2-hydroxypropanoyl]oxy-4-oxo-4-phenylmethoxybutanoic acid?
The canonical SMILES for 2-[(2S)-2-hydroxypropanoyl]oxy-4-oxo-4-phenylmethoxybutanoic acid is C[C@H](O)C(=O)OC(CC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2S)-2-hydroxypropanoyl]oxy-4-oxo-4-phenylmethoxybutanoic acid?
The InChIKey is JLKYKGNPMSWBOH-FTNKSUMCSA-N. The full InChI is InChI=1S/C14H16O7/c1-9(15)14(19)21-11(13(17)18)7-12(16)20-8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,17,18)/t9-,11?/m0/s1.
What are the key properties of 2-[(2S)-2-hydroxypropanoyl]oxy-4-oxo-4-phenylmethoxybutanoic acid?
2-[(2S)-2-hydroxypropanoyl]oxy-4-oxo-4-phenylmethoxybutanoic acid has a molecular weight of 296.27 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-hydroxypropanoyl]oxy-4-oxo-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 143088926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).