methyl (3S)-3,4-dihydroxy-2-oxobutanoate

C5H8O5 — CID 54573804

IUPACmethyl (3S)-3,4-dihydroxy-2-oxobutanoate
SMILESCOC(=O)C(=O)[C@@H](O)CO
InChIInChI=1S/C5H8O5/c1-10-5(9)4(8)3(7)2-6/h3,6-7H,2H2,1H3/t3-/m0/s1
InChIKeyZZDXAFJDBYNDLY-VKHMYHEASA-N
MW148.11 g/mol
LogP-1.92
Rot. Bonds3

About methyl (3S)-3,4-dihydroxy-2-oxobutanoate

methyl (3S)-3,4-dihydroxy-2-oxobutanoate (PubChem CID 54573804) has the molecular formula C5H8O5 and a molecular weight of 148.11 g/mol. Its IUPAC name is methyl (3S)-3,4-dihydroxy-2-oxobutanoate.

Molecular Properties

Compound Namemethyl (3S)-3,4-dihydroxy-2-oxobutanoate
PubChem CID54573804
Molecular FormulaC5H8O5
Molecular Weight148.11 g/mol
Exact Mass148.04
IUPAC Namemethyl (3S)-3,4-dihydroxy-2-oxobutanoate
SMILESCOC(=O)C(=O)[C@@H](O)CO
InChIInChI=1S/C5H8O5/c1-10-5(9)4(8)3(7)2-6/h3,6-7H,2H2,1H3/t3-/m0/s1
InChIKeyZZDXAFJDBYNDLY-VKHMYHEASA-N
XLogP-1.92
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.11
LogP ≤ 5-1.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl (3S)-3,4-dihydroxy-2-oxobutanoate 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 methyl (3S)-3,4-dihydroxy-2-oxobutanoate?
The IUPAC name of methyl (3S)-3,4-dihydroxy-2-oxobutanoate (CID 54573804) is methyl (3S)-3,4-dihydroxy-2-oxobutanoate.
What is the SMILES notation for methyl (3S)-3,4-dihydroxy-2-oxobutanoate?
The canonical SMILES for methyl (3S)-3,4-dihydroxy-2-oxobutanoate is COC(=O)C(=O)[C@@H](O)CO.
What is the InChIKey of methyl (3S)-3,4-dihydroxy-2-oxobutanoate?
The InChIKey is ZZDXAFJDBYNDLY-VKHMYHEASA-N. The full InChI is InChI=1S/C5H8O5/c1-10-5(9)4(8)3(7)2-6/h3,6-7H,2H2,1H3/t3-/m0/s1.
What are the key properties of methyl (3S)-3,4-dihydroxy-2-oxobutanoate?
methyl (3S)-3,4-dihydroxy-2-oxobutanoate has a molecular weight of 148.11 g/mol, XLogP of -1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3,4-dihydroxy-2-oxobutanoate is sourced from PubChem (CID 54573804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).