diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate

C9H16O5 — CID 2192560

IUPACdiethyl (2S,3R)-2-hydroxy-3-methylbutanedioate
SMILESCCOC(=O)[C@@H](O)[C@@H](C)C(=O)OCC
InChIInChI=1S/C9H16O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6-7,10H,4-5H2,1-3H3/t6-,7+/m1/s1
InChIKeyUNVUFOXAXGOVFT-RQJHMYQMSA-N
MW204.22 g/mol
LogP0.11
Rot. Bonds5

About diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate

diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate (PubChem CID 2192560) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate.

Molecular Properties

Compound Namediethyl (2S,3R)-2-hydroxy-3-methylbutanedioate
PubChem CID2192560
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Namediethyl (2S,3R)-2-hydroxy-3-methylbutanedioate
SMILESCCOC(=O)[C@@H](O)[C@@H](C)C(=O)OCC
InChIInChI=1S/C9H16O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6-7,10H,4-5H2,1-3H3/t6-,7+/m1/s1
InChIKeyUNVUFOXAXGOVFT-RQJHMYQMSA-N
XLogP0.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl (2S,3S)-2-hydroxy-3-methylbutanedioate
CID 2192559
ethyl (2R,3S)-3-hydroxy-2-methyl-4-oxopentanoate
CID 58991559
ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxopentanoate
CID 124636599
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623
ethyl 3-hydroxy-2,4-dimethylpentanoate
CID 13235184
ethyl (2S,3S)-3-hydroxy-2-methylpentanoate
CID 11051949
ethyl (2R,3S)-3-hydroxy-2,4-dimethylpentanoate
CID 10965025
ethyl 2,3-dimethylpentanoate
CID 55255239
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
ethyl (2R,3S)-3-ethyl-2-hydroxy-4-oxopentanoate
CID 171755854

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate?
The IUPAC name of diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate (CID 2192560) is diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate.
What is the SMILES notation for diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate?
The canonical SMILES for diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate is CCOC(=O)[C@@H](O)[C@@H](C)C(=O)OCC.
What is the InChIKey of diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate?
The InChIKey is UNVUFOXAXGOVFT-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H16O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6-7,10H,4-5H2,1-3H3/t6-,7+/m1/s1.
What are the key properties of diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate?
diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate has a molecular weight of 204.22 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate is sourced from PubChem (CID 2192560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).