(2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid

C7H12O4 — CID 92983233

IUPAC(2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid
SMILESCOC(=O)[C@@H](C)[C@H](C)C(=O)O
InChIInChI=1S/C7H12O4/c1-4(6(8)9)5(2)7(10)11-3/h4-5H,1-3H3,(H,8,9)/t4-,5-/m0/s1
InChIKeyYGNOTSXXQFFAFO-WHFBIAKZSA-N
MW160.17 g/mol
LogP0.52
Rot. Bonds3

About (2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid

(2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 92983233) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is (2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid
PubChem CID92983233
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name(2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid
SMILESCOC(=O)[C@@H](C)[C@H](C)C(=O)O
InChIInChI=1S/C7H12O4/c1-4(6(8)9)5(2)7(10)11-3/h4-5H,1-3H3,(H,8,9)/t4-,5-/m0/s1
InChIKeyYGNOTSXXQFFAFO-WHFBIAKZSA-N
XLogP0.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobutanoic acid
CID 134916986
4-(3-carboxy-2-methylbutanoyl)oxy-2,3-dimethyl-4-oxobutanoic acid
CID 88750735
2-hydroxy-4-methoxy-3-methyl-4-oxobutanoic acid
CID 66039301
(2S,3S)-3-amino-4-methoxy-2-methyl-4-oxobutanoic acid
CID 91023658
methyl (2S,3R)-4-chloro-2,3-dimethyl-4-oxobutanoate
CID 131844171
4-(methoxymethoxy)-2,3-dimethyl-4-oxobutanoic acid
CID 23550695
methyl (2S,3S)-3-amino-2-methylbutanoate
CID 55285448
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
(2S)-4-methoxy-3-methoxycarbonyl-4-oxo-2-propan-2-ylbutanoic acid
CID 87816169
(2S,3S,4R)-3-amino-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxopentanoic acid
CID 14305494
1-O-(2-hydroxypropyl) 4-O-methyl 2,3-dimethylbutanedioate
CID 155641970
3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid
CID 88655903

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid (CID 92983233) is (2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid is COC(=O)[C@@H](C)[C@H](C)C(=O)O.
What is the InChIKey of (2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is YGNOTSXXQFFAFO-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H12O4/c1-4(6(8)9)5(2)7(10)11-3/h4-5H,1-3H3,(H,8,9)/t4-,5-/m0/s1.
What are the key properties of (2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid?
(2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 160.17 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 92983233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).