2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C10H18O5 — CID 158254830

IUPAC2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESC[C@H](O)C(CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H18O5/c1-6(11)7(9(13)14)5-8(12)15-10(2,3)4/h6-7,11H,5H2,1-4H3,(H,13,14)/t6-,7?/m0/s1
InChIKeyRXAMGTQJUUDWQP-PKPIPKONSA-N
MW218.25 g/mol
LogP0.80
Rot. Bonds4

About 2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 158254830) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID158254830
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESC[C@H](O)C(CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H18O5/c1-6(11)7(9(13)14)5-8(12)15-10(2,3)4/h6-7,11H,5H2,1-4H3,(H,13,14)/t6-,7?/m0/s1
InChIKeyRXAMGTQJUUDWQP-PKPIPKONSA-N
XLogP0.80
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 122408523
(2R)-2-[(1R)-1-methoxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58289532
5-[(2-methylpropan-2-yl)oxy]-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 19038649
(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoic acid
CID 157091063
(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
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
CID 123197346
CID 123197346
(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 139971647
tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate
CID 139456392
(2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]butanedioic acid
CID 57197105
tert-butyl (3S)-4-hydroxy-3-methylhexanoate
CID 59153209

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of 2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 158254830) is 2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is C[C@H](O)C(CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is RXAMGTQJUUDWQP-PKPIPKONSA-N. The full InChI is InChI=1S/C10H18O5/c1-6(11)7(9(13)14)5-8(12)15-10(2,3)4/h6-7,11H,5H2,1-4H3,(H,13,14)/t6-,7?/m0/s1.
What are the key properties of 2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 218.25 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 158254830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).