methyl 2-[3-[[3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylsulfanyl]acetate

C14H25NO4S3 — CID 156682103

IUPACmethyl 2-[3-[[3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylsulfanyl]acetate
SMILESCCCCCNC(=O)CCSSCCC(=O)SCC(=O)OC
InChIInChI=1S/C14H25NO4S3/c1-3-4-5-8-15-12(16)6-9-21-22-10-7-14(18)20-11-13(17)19-2/h3-11H2,1-2H3,(H,15,16)
InChIKeyRYKJYJKXNPJLLW-UHFFFAOYSA-N
MW367.56 g/mol
LogP2.89
Rot. Bonds13

About methyl 2-[3-[[3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylsulfanyl]acetate

methyl 2-[3-[[3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylsulfanyl]acetate (PubChem CID 156682103) has the molecular formula C14H25NO4S3 and a molecular weight of 367.56 g/mol. Its IUPAC name is methyl 2-[3-[[3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylsulfanyl]acetate
PubChem CID156682103
Molecular FormulaC14H25NO4S3
Molecular Weight367.56 g/mol
Exact Mass367.09
IUPAC Namemethyl 2-[3-[[3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylsulfanyl]acetate
SMILESCCCCCNC(=O)CCSSCCC(=O)SCC(=O)OC
InChIInChI=1S/C14H25NO4S3/c1-3-4-5-8-15-12(16)6-9-21-22-10-7-14(18)20-11-13(17)19-2/h3-11H2,1-2H3,(H,15,16)
InChIKeyRYKJYJKXNPJLLW-UHFFFAOYSA-N
XLogP2.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.56
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylsulfanyl]acetate?
The IUPAC name of methyl 2-[3-[[3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylsulfanyl]acetate (CID 156682103) is methyl 2-[3-[[3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[3-[[3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylsulfanyl]acetate?
The canonical SMILES for methyl 2-[3-[[3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylsulfanyl]acetate is CCCCCNC(=O)CCSSCCC(=O)SCC(=O)OC.
What is the InChIKey of methyl 2-[3-[[3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylsulfanyl]acetate?
The InChIKey is RYKJYJKXNPJLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4S3/c1-3-4-5-8-15-12(16)6-9-21-22-10-7-14(18)20-11-13(17)19-2/h3-11H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-[3-[[3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylsulfanyl]acetate?
methyl 2-[3-[[3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylsulfanyl]acetate has a molecular weight of 367.56 g/mol, XLogP of 2.89, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylsulfanyl]acetate is sourced from PubChem (CID 156682103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).