2-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropanoic acid

C11H20O4S — CID 54187612

IUPAC2-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropanoic acid
SMILESCC(CSCCC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H20O4S/c1-8(10(13)14)7-16-6-5-9(12)15-11(2,3)4/h8H,5-7H2,1-4H3,(H,13,14)
InChIKeyPGEPLHFQVKZBNU-UHFFFAOYSA-N
MW248.34 g/mol
LogP2.17
Rot. Bonds6

About 2-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropanoic acid

2-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropanoic acid (PubChem CID 54187612) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is 2-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropanoic acid
PubChem CID54187612
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name2-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropanoic acid
SMILESCC(CSCCC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H20O4S/c1-8(10(13)14)7-16-6-5-9(12)15-11(2,3)4/h8H,5-7H2,1-4H3,(H,13,14)
InChIKeyPGEPLHFQVKZBNU-UHFFFAOYSA-N
XLogP2.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropanoic 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 2-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropanoic acid (CID 54187612) is 2-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropanoic acid is CC(CSCCC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropanoic acid?
The InChIKey is PGEPLHFQVKZBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-8(10(13)14)7-16-6-5-9(12)15-11(2,3)4/h8H,5-7H2,1-4H3,(H,13,14).
What are the key properties of 2-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropanoic acid?
2-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropanoic acid has a molecular weight of 248.34 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropanoic acid is sourced from PubChem (CID 54187612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).