methyl 2-methyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoate

C12H24N2O2S — CID 82889269

IUPACmethyl 2-methyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoate
SMILESCOC(=O)C(C)CSCCN1CCN(C)CC1
InChIInChI=1S/C12H24N2O2S/c1-11(12(15)16-3)10-17-9-8-14-6-4-13(2)5-7-14/h11H,4-10H2,1-3H3
InChIKeyXOMUQNTXKWSSCF-UHFFFAOYSA-N
MW260.40 g/mol
LogP0.78
Rot. Bonds6

About methyl 2-methyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoate

methyl 2-methyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoate (PubChem CID 82889269) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is methyl 2-methyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoate
PubChem CID82889269
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Namemethyl 2-methyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoate
SMILESCOC(=O)C(C)CSCCN1CCN(C)CC1
InChIInChI=1S/C12H24N2O2S/c1-11(12(15)16-3)10-17-9-8-14-6-4-13(2)5-7-14/h11H,4-10H2,1-3H3
InChIKeyXOMUQNTXKWSSCF-UHFFFAOYSA-N
XLogP0.78
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoate 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 2-amino-4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butanoate
CID 82892086
(2R)-2-amino-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoic acid
CID 82891712
1-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propan-2-amine
CID 82891941
methyl 3-(2-ethylsulfanylethylsulfanyl)-2-methylpropanoate
CID 115646956
methyl 4-(4-methylpiperazin-1-yl)-2-(propan-2-ylamino)butanoate
CID 55144289
2-(aziridin-1-yl)ethyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate
CID 54298618
methyl (2S)-2-amino-4-(4-methylpiperazin-1-yl)butanoate
CID 94964874
methyl 3-decylsulfanyl-2-methylpropanoate
CID 66112872
methyl 3-(6-hydroxyhexylsulfanyl)-2-methylpropanoate
CID 103736343
methyl 3-but-3-enylsulfanyl-2-methylpropanoate
CID 64722738
methyl 3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-methylpropanoate
CID 66114217
4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-amine
CID 82892012

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoate?
The IUPAC name of methyl 2-methyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoate (CID 82889269) is methyl 2-methyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoate?
The canonical SMILES for methyl 2-methyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoate is COC(=O)C(C)CSCCN1CCN(C)CC1.
What is the InChIKey of methyl 2-methyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoate?
The InChIKey is XOMUQNTXKWSSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-11(12(15)16-3)10-17-9-8-14-6-4-13(2)5-7-14/h11H,4-10H2,1-3H3.
What are the key properties of methyl 2-methyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoate?
methyl 2-methyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoate has a molecular weight of 260.40 g/mol, XLogP of 0.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoate is sourced from PubChem (CID 82889269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).