dimethyl (2S)-2-methoxybutanedioate

C7H12O5 — CID 642294

IUPACdimethyl (2S)-2-methoxybutanedioate
SMILESCOC(=O)C[C@H](OC)C(=O)OC
InChIInChI=1S/C7H12O5/c1-10-5(7(9)12-3)4-6(8)11-2/h5H,4H2,1-3H3/t5-/m0/s1
InChIKeyCZGCYHISZCRQFR-YFKPBYRVSA-N
MW176.17 g/mol
LogP-0.26
Rot. Bonds4

About dimethyl (2S)-2-methoxybutanedioate

dimethyl (2S)-2-methoxybutanedioate (PubChem CID 642294) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is dimethyl (2S)-2-methoxybutanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-methoxybutanedioate
PubChem CID642294
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Namedimethyl (2S)-2-methoxybutanedioate
SMILESCOC(=O)C[C@H](OC)C(=O)OC
InChIInChI=1S/C7H12O5/c1-10-5(7(9)12-3)4-6(8)11-2/h5H,4H2,1-3H3/t5-/m0/s1
InChIKeyCZGCYHISZCRQFR-YFKPBYRVSA-N
XLogP-0.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl (2S)-2-methoxybutanedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-methoxybutanedioate?
The IUPAC name of dimethyl (2S)-2-methoxybutanedioate (CID 642294) is dimethyl (2S)-2-methoxybutanedioate.
What is the SMILES notation for dimethyl (2S)-2-methoxybutanedioate?
The canonical SMILES for dimethyl (2S)-2-methoxybutanedioate is COC(=O)C[C@H](OC)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-methoxybutanedioate?
The InChIKey is CZGCYHISZCRQFR-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12O5/c1-10-5(7(9)12-3)4-6(8)11-2/h5H,4H2,1-3H3/t5-/m0/s1.
What are the key properties of dimethyl (2S)-2-methoxybutanedioate?
dimethyl (2S)-2-methoxybutanedioate has a molecular weight of 176.17 g/mol, XLogP of -0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-methoxybutanedioate is sourced from PubChem (CID 642294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).