2-hydroxy-4-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid

C16H20O7 — CID 122670721

IUPAC2-hydroxy-4-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](OC(=O)CC(O)C(=O)O)c1ccccc1
InChIInChI=1S/C16H20O7/c1-16(2,3)23-15(21)13(10-7-5-4-6-8-10)22-12(18)9-11(17)14(19)20/h4-8,11,13,17H,9H2,1-3H3,(H,19,20)/t11?,13-/m0/s1
InChIKeyNAJHMAMFFMSULW-YUZLPWPTSA-N
MW324.33 g/mol
LogP1.45
Rot. Bonds6

About 2-hydroxy-4-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid

2-hydroxy-4-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid (PubChem CID 122670721) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is 2-hydroxy-4-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid
PubChem CID122670721
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name2-hydroxy-4-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](OC(=O)CC(O)C(=O)O)c1ccccc1
InChIInChI=1S/C16H20O7/c1-16(2,3)23-15(21)13(10-7-5-4-6-8-10)22-12(18)9-11(17)14(19)20/h4-8,11,13,17H,9H2,1-3H3,(H,19,20)/t11?,13-/m0/s1
InChIKeyNAJHMAMFFMSULW-YUZLPWPTSA-N
XLogP1.45
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-hydroxy-4-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid with MolForge

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Related Compounds

tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate
CID 101129799
4-O-tert-butyl 1-O-[(2S,3S)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate
CID 161172389
1-O-tert-butyl 4-O-[(1S)-2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-phenylethyl] 2-acetyloxybutanedioate
CID 122671281
tert-butyl 3-chloro-3-oxo-2-phenylpropanoate
CID 20529658
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
CID 174297435
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 67209446
4-O-tert-butyl 1-O-[(1R,2S)-2-phenoxy-1-phenylpropyl] (2R)-2-methylbutanedioate
CID 160771579
(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid
CID 122198711
tert-butyl carbamate;1-phenylpropan-1-ol
CID 21221796
1-O-benzhydryl 3-O-tert-butyl propanedioate
CID 71746700

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid?
The IUPAC name of 2-hydroxy-4-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid (CID 122670721) is 2-hydroxy-4-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 2-hydroxy-4-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid?
The canonical SMILES for 2-hydroxy-4-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)[C@@H](OC(=O)CC(O)C(=O)O)c1ccccc1.
What is the InChIKey of 2-hydroxy-4-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid?
The InChIKey is NAJHMAMFFMSULW-YUZLPWPTSA-N. The full InChI is InChI=1S/C16H20O7/c1-16(2,3)23-15(21)13(10-7-5-4-6-8-10)22-12(18)9-11(17)14(19)20/h4-8,11,13,17H,9H2,1-3H3,(H,19,20)/t11?,13-/m0/s1.
What are the key properties of 2-hydroxy-4-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid?
2-hydroxy-4-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid has a molecular weight of 324.33 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 122670721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).