3-(propyldisulfanyl)propanoyl 4-imino-4-[3-(propyldisulfanyl)propanoyloxy]butanoate

C16H27NO5S4 — CID 87637751

IUPAC3-(propyldisulfanyl)propanoyl 4-imino-4-[3-(propyldisulfanyl)propanoyloxy]butanoate
SMILES[H]/N=C(/CCC(=O)OC(=O)CCSSCCC)OC(=O)CCSSCCC
InChIInChI=1S/C16H27NO5S4/c1-3-9-23-25-11-7-15(19)21-13(17)5-6-14(18)22-16(20)8-12-26-24-10-4-2/h17H,3-12H2,1-2H3/b17-13-
InChIKeyXSEWOTLXMWMHRW-LGMDPLHJSA-N
MW441.66 g/mol
LogP4.72
Rot. Bonds15

About 3-(propyldisulfanyl)propanoyl 4-imino-4-[3-(propyldisulfanyl)propanoyloxy]butanoate

3-(propyldisulfanyl)propanoyl 4-imino-4-[3-(propyldisulfanyl)propanoyloxy]butanoate (PubChem CID 87637751) has the molecular formula C16H27NO5S4 and a molecular weight of 441.66 g/mol. Its IUPAC name is 3-(propyldisulfanyl)propanoyl 4-imino-4-[3-(propyldisulfanyl)propanoyloxy]butanoate.

Molecular Properties

Compound Name3-(propyldisulfanyl)propanoyl 4-imino-4-[3-(propyldisulfanyl)propanoyloxy]butanoate
PubChem CID87637751
Molecular FormulaC16H27NO5S4
Molecular Weight441.66 g/mol
Exact Mass441.08
IUPAC Name3-(propyldisulfanyl)propanoyl 4-imino-4-[3-(propyldisulfanyl)propanoyloxy]butanoate
SMILES[H]/N=C(/CCC(=O)OC(=O)CCSSCCC)OC(=O)CCSSCCC
InChIInChI=1S/C16H27NO5S4/c1-3-9-23-25-11-7-15(19)21-13(17)5-6-14(18)22-16(20)8-12-26-24-10-4-2/h17H,3-12H2,1-2H3/b17-13-
InChIKeyXSEWOTLXMWMHRW-LGMDPLHJSA-N
XLogP4.72
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.66
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(propyldisulfanyl)propanoyl 4-imino-4-[3-(propyldisulfanyl)propanoyloxy]butanoate?
The IUPAC name of 3-(propyldisulfanyl)propanoyl 4-imino-4-[3-(propyldisulfanyl)propanoyloxy]butanoate (CID 87637751) is 3-(propyldisulfanyl)propanoyl 4-imino-4-[3-(propyldisulfanyl)propanoyloxy]butanoate.
What is the SMILES notation for 3-(propyldisulfanyl)propanoyl 4-imino-4-[3-(propyldisulfanyl)propanoyloxy]butanoate?
The canonical SMILES for 3-(propyldisulfanyl)propanoyl 4-imino-4-[3-(propyldisulfanyl)propanoyloxy]butanoate is [H]/N=C(/CCC(=O)OC(=O)CCSSCCC)OC(=O)CCSSCCC.
What is the InChIKey of 3-(propyldisulfanyl)propanoyl 4-imino-4-[3-(propyldisulfanyl)propanoyloxy]butanoate?
The InChIKey is XSEWOTLXMWMHRW-LGMDPLHJSA-N. The full InChI is InChI=1S/C16H27NO5S4/c1-3-9-23-25-11-7-15(19)21-13(17)5-6-14(18)22-16(20)8-12-26-24-10-4-2/h17H,3-12H2,1-2H3/b17-13-.
What are the key properties of 3-(propyldisulfanyl)propanoyl 4-imino-4-[3-(propyldisulfanyl)propanoyloxy]butanoate?
3-(propyldisulfanyl)propanoyl 4-imino-4-[3-(propyldisulfanyl)propanoyloxy]butanoate has a molecular weight of 441.66 g/mol, XLogP of 4.72, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propyldisulfanyl)propanoyl 4-imino-4-[3-(propyldisulfanyl)propanoyloxy]butanoate is sourced from PubChem (CID 87637751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).