(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid

C12H22O4 — CID 159806764

IUPAC(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)[C@](C)(CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H22O4/c1-8(2)12(6,10(14)15)7-9(13)16-11(3,4)5/h8H,7H2,1-6H3,(H,14,15)/t12-/m0/s1
InChIKeySMAJROMZEWEQCU-LBPRGKRZSA-N
MW230.30 g/mol
LogP2.47
Rot. Bonds4

About (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid

(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 159806764) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID159806764
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)[C@](C)(CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H22O4/c1-8(2)12(6,10(14)15)7-9(13)16-11(3,4)5/h8H,7H2,1-6H3,(H,14,15)/t12-/m0/s1
InChIKeySMAJROMZEWEQCU-LBPRGKRZSA-N
XLogP2.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 15631255
2,2-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 91245565
2,3-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
CID 106488784
tert-butyl 3,3,5-trimethylheptanoate
CID 90721899
tert-butyl 3,3-dimethylbutanoate;methane
CID 161060184
4-(2-methoxyethoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 82706184
2,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]butanoic acid
CID 112590814
tert-butyl 3,3-dimethylbutanoate;2-tert-butyl-3,3-dimethylbutanoic acid
CID 160513867
2-methyl-4-(3-methylpentan-2-ylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 54949758
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
2-[(3,5-dimethylphenyl)methyl]-2,3-dimethylbutanoic acid
CID 83148791
tert-butyl 5-bromo-3,3,5-trimethylhexanoate
CID 166705206

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid (CID 159806764) is (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid is CC(C)[C@](C)(CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is SMAJROMZEWEQCU-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H22O4/c1-8(2)12(6,10(14)15)7-9(13)16-11(3,4)5/h8H,7H2,1-6H3,(H,14,15)/t12-/m0/s1.
What are the key properties of (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid?
(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 230.30 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 159806764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).