3-[3-(2-methoxycarbonyl-2-methylbutoxy)-3-oxopropyl]sulfanyl-2-methylpropanoic acid

C14H24O6S — CID 89333545

IUPAC3-[3-(2-methoxycarbonyl-2-methylbutoxy)-3-oxopropyl]sulfanyl-2-methylpropanoic acid
SMILESCCC(C)(COC(=O)CCSCC(C)C(=O)O)C(=O)OC
InChIInChI=1S/C14H24O6S/c1-5-14(3,13(18)19-4)9-20-11(15)6-7-21-8-10(2)12(16)17/h10H,5-9H2,1-4H3,(H,16,17)
InChIKeyQUUFSPUGELSICF-UHFFFAOYSA-N
MW320.41 g/mol
LogP1.96
Rot. Bonds10

About 3-[3-(2-methoxycarbonyl-2-methylbutoxy)-3-oxopropyl]sulfanyl-2-methylpropanoic acid

3-[3-(2-methoxycarbonyl-2-methylbutoxy)-3-oxopropyl]sulfanyl-2-methylpropanoic acid (PubChem CID 89333545) has the molecular formula C14H24O6S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-[3-(2-methoxycarbonyl-2-methylbutoxy)-3-oxopropyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(2-methoxycarbonyl-2-methylbutoxy)-3-oxopropyl]sulfanyl-2-methylpropanoic acid
PubChem CID89333545
Molecular FormulaC14H24O6S
Molecular Weight320.41 g/mol
Exact Mass320.13
IUPAC Name3-[3-(2-methoxycarbonyl-2-methylbutoxy)-3-oxopropyl]sulfanyl-2-methylpropanoic acid
SMILESCCC(C)(COC(=O)CCSCC(C)C(=O)O)C(=O)OC
InChIInChI=1S/C14H24O6S/c1-5-14(3,13(18)19-4)9-20-11(15)6-7-21-8-10(2)12(16)17/h10H,5-9H2,1-4H3,(H,16,17)
InChIKeyQUUFSPUGELSICF-UHFFFAOYSA-N
XLogP1.96
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-(2-methoxycarbonyl-2-methylbutoxy)-3-oxopropyl]sulfanyl-2-methylpropanoic 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 3-[3-(2-methoxycarbonyl-2-methylbutoxy)-3-oxopropyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-[3-(2-methoxycarbonyl-2-methylbutoxy)-3-oxopropyl]sulfanyl-2-methylpropanoic acid (CID 89333545) is 3-[3-(2-methoxycarbonyl-2-methylbutoxy)-3-oxopropyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(2-methoxycarbonyl-2-methylbutoxy)-3-oxopropyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(2-methoxycarbonyl-2-methylbutoxy)-3-oxopropyl]sulfanyl-2-methylpropanoic acid is CCC(C)(COC(=O)CCSCC(C)C(=O)O)C(=O)OC.
What is the InChIKey of 3-[3-(2-methoxycarbonyl-2-methylbutoxy)-3-oxopropyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is QUUFSPUGELSICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6S/c1-5-14(3,13(18)19-4)9-20-11(15)6-7-21-8-10(2)12(16)17/h10H,5-9H2,1-4H3,(H,16,17).
What are the key properties of 3-[3-(2-methoxycarbonyl-2-methylbutoxy)-3-oxopropyl]sulfanyl-2-methylpropanoic acid?
3-[3-(2-methoxycarbonyl-2-methylbutoxy)-3-oxopropyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 320.41 g/mol, XLogP of 1.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxycarbonyl-2-methylbutoxy)-3-oxopropyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 89333545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).