methyl 4-[(2-butylsulfanylacetyl)-methylamino]butanoate

C12H23NO3S — CID 54942513

IUPACmethyl 4-[(2-butylsulfanylacetyl)-methylamino]butanoate
SMILESCCCCSCC(=O)N(C)CCCC(=O)OC
InChIInChI=1S/C12H23NO3S/c1-4-5-9-17-10-11(14)13(2)8-6-7-12(15)16-3/h4-10H2,1-3H3
InChIKeyYGMHFFHKRVAOFY-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.93
Rot. Bonds9

About methyl 4-[(2-butylsulfanylacetyl)-methylamino]butanoate

methyl 4-[(2-butylsulfanylacetyl)-methylamino]butanoate (PubChem CID 54942513) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is methyl 4-[(2-butylsulfanylacetyl)-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-butylsulfanylacetyl)-methylamino]butanoate
PubChem CID54942513
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Namemethyl 4-[(2-butylsulfanylacetyl)-methylamino]butanoate
SMILESCCCCSCC(=O)N(C)CCCC(=O)OC
InChIInChI=1S/C12H23NO3S/c1-4-5-9-17-10-11(14)13(2)8-6-7-12(15)16-3/h4-10H2,1-3H3
InChIKeyYGMHFFHKRVAOFY-UHFFFAOYSA-N
XLogP1.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-butylsulfanylacetyl)-methylamino]butanoate?
The IUPAC name of methyl 4-[(2-butylsulfanylacetyl)-methylamino]butanoate (CID 54942513) is methyl 4-[(2-butylsulfanylacetyl)-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(2-butylsulfanylacetyl)-methylamino]butanoate?
The canonical SMILES for methyl 4-[(2-butylsulfanylacetyl)-methylamino]butanoate is CCCCSCC(=O)N(C)CCCC(=O)OC.
What is the InChIKey of methyl 4-[(2-butylsulfanylacetyl)-methylamino]butanoate?
The InChIKey is YGMHFFHKRVAOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-4-5-9-17-10-11(14)13(2)8-6-7-12(15)16-3/h4-10H2,1-3H3.
What are the key properties of methyl 4-[(2-butylsulfanylacetyl)-methylamino]butanoate?
methyl 4-[(2-butylsulfanylacetyl)-methylamino]butanoate has a molecular weight of 261.39 g/mol, XLogP of 1.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-butylsulfanylacetyl)-methylamino]butanoate is sourced from PubChem (CID 54942513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).