methyl 4-[3-(methyldisulfanyl)propanoylamino]butanoate

C9H17NO3S2 — CID 129092687

IUPACmethyl 4-[3-(methyldisulfanyl)propanoylamino]butanoate
SMILESCOC(=O)CCCNC(=O)CCSSC
InChIInChI=1S/C9H17NO3S2/c1-13-9(12)4-3-6-10-8(11)5-7-15-14-2/h3-7H2,1-2H3,(H,10,11)
InChIKeyJDAWMFRVYZDEBR-UHFFFAOYSA-N
MW251.37 g/mol
LogP1.46
Rot. Bonds8

About methyl 4-[3-(methyldisulfanyl)propanoylamino]butanoate

methyl 4-[3-(methyldisulfanyl)propanoylamino]butanoate (PubChem CID 129092687) has the molecular formula C9H17NO3S2 and a molecular weight of 251.37 g/mol. Its IUPAC name is methyl 4-[3-(methyldisulfanyl)propanoylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-(methyldisulfanyl)propanoylamino]butanoate
PubChem CID129092687
Molecular FormulaC9H17NO3S2
Molecular Weight251.37 g/mol
Exact Mass251.06
IUPAC Namemethyl 4-[3-(methyldisulfanyl)propanoylamino]butanoate
SMILESCOC(=O)CCCNC(=O)CCSSC
InChIInChI=1S/C9H17NO3S2/c1-13-9(12)4-3-6-10-8(11)5-7-15-14-2/h3-7H2,1-2H3,(H,10,11)
InChIKeyJDAWMFRVYZDEBR-UHFFFAOYSA-N
XLogP1.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.46
H-Bond Donors ≤ 51
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 methyl 4-[3-(methyldisulfanyl)propanoylamino]butanoate?
The IUPAC name of methyl 4-[3-(methyldisulfanyl)propanoylamino]butanoate (CID 129092687) is methyl 4-[3-(methyldisulfanyl)propanoylamino]butanoate.
What is the SMILES notation for methyl 4-[3-(methyldisulfanyl)propanoylamino]butanoate?
The canonical SMILES for methyl 4-[3-(methyldisulfanyl)propanoylamino]butanoate is COC(=O)CCCNC(=O)CCSSC.
What is the InChIKey of methyl 4-[3-(methyldisulfanyl)propanoylamino]butanoate?
The InChIKey is JDAWMFRVYZDEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S2/c1-13-9(12)4-3-6-10-8(11)5-7-15-14-2/h3-7H2,1-2H3,(H,10,11).
What are the key properties of methyl 4-[3-(methyldisulfanyl)propanoylamino]butanoate?
methyl 4-[3-(methyldisulfanyl)propanoylamino]butanoate has a molecular weight of 251.37 g/mol, XLogP of 1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(methyldisulfanyl)propanoylamino]butanoate is sourced from PubChem (CID 129092687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).