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

C12H23NO3S — CID 54943106

IUPACmethyl 4-[(2-tert-butylsulfanylacetyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)CSC(C)(C)C
InChIInChI=1S/C12H23NO3S/c1-12(2,3)17-9-10(14)13(4)8-6-7-11(15)16-5/h6-9H2,1-5H3
InChIKeyOXJLNZBHILSOTC-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.93
Rot. Bonds6

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

methyl 4-[(2-tert-butylsulfanylacetyl)-methylamino]butanoate (PubChem CID 54943106) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is methyl 4-[(2-tert-butylsulfanylacetyl)-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-tert-butylsulfanylacetyl)-methylamino]butanoate
PubChem CID54943106
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Namemethyl 4-[(2-tert-butylsulfanylacetyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)CSC(C)(C)C
InChIInChI=1S/C12H23NO3S/c1-12(2,3)17-9-10(14)13(4)8-6-7-11(15)16-5/h6-9H2,1-5H3
InChIKeyOXJLNZBHILSOTC-UHFFFAOYSA-N
XLogP1.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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

Analyze methyl 4-[(2-tert-butylsulfanylacetyl)-methylamino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[methyl-[2-(methylamino)acetyl]amino]butanoate
CID 60947887
methyl 4-[tert-butylcarbamoyl(methyl)amino]butanoate
CID 55028566
methyl 4-[3-ethoxypropanoyl(methyl)amino]butanoate
CID 55210221
methyl 4-[methyl-(2-piperazin-1-ylacetyl)amino]butanoate
CID 54944719
methyl 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoate
CID 60714276
4-[methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]butanoic acid
CID 115596389
methyl 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoate
CID 60714284
methyl 4-[methyl(2-methylbutan-2-yl)amino]butanoate
CID 63965064
methyl 4-[ethylcarbamoyl(methyl)amino]butanoate
CID 60970924
methyl 4-[2-methoxypropanoyl(methyl)amino]butanoate
CID 115588181
methyl 8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octanoate
CID 139703112
methyl 4-[methyl(3-pyrazol-1-ylpropanoyl)amino]butanoate
CID 54942474

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-tert-butylsulfanylacetyl)-methylamino]butanoate?
The IUPAC name of methyl 4-[(2-tert-butylsulfanylacetyl)-methylamino]butanoate (CID 54943106) is methyl 4-[(2-tert-butylsulfanylacetyl)-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(2-tert-butylsulfanylacetyl)-methylamino]butanoate?
The canonical SMILES for methyl 4-[(2-tert-butylsulfanylacetyl)-methylamino]butanoate is COC(=O)CCCN(C)C(=O)CSC(C)(C)C.
What is the InChIKey of methyl 4-[(2-tert-butylsulfanylacetyl)-methylamino]butanoate?
The InChIKey is OXJLNZBHILSOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-12(2,3)17-9-10(14)13(4)8-6-7-11(15)16-5/h6-9H2,1-5H3.
What are the key properties of methyl 4-[(2-tert-butylsulfanylacetyl)-methylamino]butanoate?
methyl 4-[(2-tert-butylsulfanylacetyl)-methylamino]butanoate has a molecular weight of 261.39 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-tert-butylsulfanylacetyl)-methylamino]butanoate is sourced from PubChem (CID 54943106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).