3-[2-[[2-(3,3-dimethyloxolan-2-yl)acetyl]amino]ethyldisulfanyl]propanoic acid

C13H23NO4S2 — CID 166424964

IUPAC3-[2-[[2-(3,3-dimethyloxolan-2-yl)acetyl]amino]ethyldisulfanyl]propanoic acid
SMILESCC1(C)CCOC1CC(=O)NCCSSCCC(=O)O
InChIInChI=1S/C13H23NO4S2/c1-13(2)4-6-18-10(13)9-11(15)14-5-8-20-19-7-3-12(16)17/h10H,3-9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyUWDKAPWIVDFXJF-UHFFFAOYSA-N
MW321.46 g/mol
LogP2.16
Rot. Bonds9

About 3-[2-[[2-(3,3-dimethyloxolan-2-yl)acetyl]amino]ethyldisulfanyl]propanoic acid

3-[2-[[2-(3,3-dimethyloxolan-2-yl)acetyl]amino]ethyldisulfanyl]propanoic acid (PubChem CID 166424964) has the molecular formula C13H23NO4S2 and a molecular weight of 321.46 g/mol. Its IUPAC name is 3-[2-[[2-(3,3-dimethyloxolan-2-yl)acetyl]amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[2-(3,3-dimethyloxolan-2-yl)acetyl]amino]ethyldisulfanyl]propanoic acid
PubChem CID166424964
Molecular FormulaC13H23NO4S2
Molecular Weight321.46 g/mol
Exact Mass321.11
IUPAC Name3-[2-[[2-(3,3-dimethyloxolan-2-yl)acetyl]amino]ethyldisulfanyl]propanoic acid
SMILESCC1(C)CCOC1CC(=O)NCCSSCCC(=O)O
InChIInChI=1S/C13H23NO4S2/c1-13(2)4-6-18-10(13)9-11(15)14-5-8-20-19-7-3-12(16)17/h10H,3-9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyUWDKAPWIVDFXJF-UHFFFAOYSA-N
XLogP2.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(3,3-dimethyloxolan-2-yl)acetyl]amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[[2-(3,3-dimethyloxolan-2-yl)acetyl]amino]ethyldisulfanyl]propanoic acid (CID 166424964) is 3-[2-[[2-(3,3-dimethyloxolan-2-yl)acetyl]amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[[2-(3,3-dimethyloxolan-2-yl)acetyl]amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[[2-(3,3-dimethyloxolan-2-yl)acetyl]amino]ethyldisulfanyl]propanoic acid is CC1(C)CCOC1CC(=O)NCCSSCCC(=O)O.
What is the InChIKey of 3-[2-[[2-(3,3-dimethyloxolan-2-yl)acetyl]amino]ethyldisulfanyl]propanoic acid?
The InChIKey is UWDKAPWIVDFXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S2/c1-13(2)4-6-18-10(13)9-11(15)14-5-8-20-19-7-3-12(16)17/h10H,3-9H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[2-[[2-(3,3-dimethyloxolan-2-yl)acetyl]amino]ethyldisulfanyl]propanoic acid?
3-[2-[[2-(3,3-dimethyloxolan-2-yl)acetyl]amino]ethyldisulfanyl]propanoic acid has a molecular weight of 321.46 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(3,3-dimethyloxolan-2-yl)acetyl]amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166424964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).