methylsulfanylmethyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate

C13H20N4O4S — CID 166975529

IUPACmethylsulfanylmethyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate
SMILESCSCOC(=O)CCn1cc(CNC(=O)CCC(C)=O)nn1
InChIInChI=1S/C13H20N4O4S/c1-10(18)3-4-12(19)14-7-11-8-17(16-15-11)6-5-13(20)21-9-22-2/h8H,3-7,9H2,1-2H3,(H,14,19)
InChIKeyFWVOBZPKNTWQMM-UHFFFAOYSA-N
MW328.39 g/mol
LogP0.52
Rot. Bonds10

About methylsulfanylmethyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate

methylsulfanylmethyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate (PubChem CID 166975529) has the molecular formula C13H20N4O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is methylsulfanylmethyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate.

Molecular Properties

Compound Namemethylsulfanylmethyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate
PubChem CID166975529
Molecular FormulaC13H20N4O4S
Molecular Weight328.39 g/mol
Exact Mass328.12
IUPAC Namemethylsulfanylmethyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate
SMILESCSCOC(=O)CCn1cc(CNC(=O)CCC(C)=O)nn1
InChIInChI=1S/C13H20N4O4S/c1-10(18)3-4-12(19)14-7-11-8-17(16-15-11)6-5-13(20)21-9-22-2/h8H,3-7,9H2,1-2H3,(H,14,19)
InChIKeyFWVOBZPKNTWQMM-UHFFFAOYSA-N
XLogP0.52
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylsulfanylmethyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate?
The IUPAC name of methylsulfanylmethyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate (CID 166975529) is methylsulfanylmethyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate.
What is the SMILES notation for methylsulfanylmethyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate?
The canonical SMILES for methylsulfanylmethyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate is CSCOC(=O)CCn1cc(CNC(=O)CCC(C)=O)nn1.
What is the InChIKey of methylsulfanylmethyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate?
The InChIKey is FWVOBZPKNTWQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4S/c1-10(18)3-4-12(19)14-7-11-8-17(16-15-11)6-5-13(20)21-9-22-2/h8H,3-7,9H2,1-2H3,(H,14,19).
What are the key properties of methylsulfanylmethyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate?
methylsulfanylmethyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate has a molecular weight of 328.39 g/mol, XLogP of 0.52, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylmethyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate is sourced from PubChem (CID 166975529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).