(3S)-2-oxo-3-propan-2-ylbutanedioic acid

C7H10O5 — CID 5462259

IUPAC(3S)-2-oxo-3-propan-2-ylbutanedioic acid
SMILESCC(C)[C@H](C(=O)O)C(=O)C(=O)O
InChIInChI=1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/t4-/m0/s1
InChIKeyHIIZAGQWABAMRR-BYPYZUCNSA-N
MW174.15 g/mol
LogP-0.00
Rot. Bonds4

About (3S)-2-oxo-3-propan-2-ylbutanedioic acid

(3S)-2-oxo-3-propan-2-ylbutanedioic acid (PubChem CID 5462259) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is (3S)-2-oxo-3-propan-2-ylbutanedioic acid.

Molecular Properties

Compound Name(3S)-2-oxo-3-propan-2-ylbutanedioic acid
PubChem CID5462259
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name(3S)-2-oxo-3-propan-2-ylbutanedioic acid
SMILESCC(C)[C@H](C(=O)O)C(=O)C(=O)O
InChIInChI=1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/t4-/m0/s1
InChIKeyHIIZAGQWABAMRR-BYPYZUCNSA-N
XLogP-0.00
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (3S)-2-oxo-3-propan-2-ylbutanedioic acid 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 (3S)-2-oxo-3-propan-2-ylbutanedioic acid?
The IUPAC name of (3S)-2-oxo-3-propan-2-ylbutanedioic acid (CID 5462259) is (3S)-2-oxo-3-propan-2-ylbutanedioic acid.
What is the SMILES notation for (3S)-2-oxo-3-propan-2-ylbutanedioic acid?
The canonical SMILES for (3S)-2-oxo-3-propan-2-ylbutanedioic acid is CC(C)[C@H](C(=O)O)C(=O)C(=O)O.
What is the InChIKey of (3S)-2-oxo-3-propan-2-ylbutanedioic acid?
The InChIKey is HIIZAGQWABAMRR-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/t4-/m0/s1.
What are the key properties of (3S)-2-oxo-3-propan-2-ylbutanedioic acid?
(3S)-2-oxo-3-propan-2-ylbutanedioic acid has a molecular weight of 174.15 g/mol, XLogP of -0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-oxo-3-propan-2-ylbutanedioic acid is sourced from PubChem (CID 5462259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).