ethyl 5-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)pentanoate

C13H27NO3S — CID 63856162

IUPACethyl 5-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)pentanoate
SMILESCCOC(=O)C(C)(CCCSCCCOC)NC
InChIInChI=1S/C13H27NO3S/c1-5-17-12(15)13(2,14-3)8-6-10-18-11-7-9-16-4/h14H,5-11H2,1-4H3
InChIKeyDAZFFRIMZAYHOH-UHFFFAOYSA-N
MW277.43 g/mol
LogP2.08
Rot. Bonds11

About ethyl 5-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)pentanoate

ethyl 5-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)pentanoate (PubChem CID 63856162) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is ethyl 5-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)pentanoate.

Molecular Properties

Compound Nameethyl 5-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)pentanoate
PubChem CID63856162
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Nameethyl 5-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)pentanoate
SMILESCCOC(=O)C(C)(CCCSCCCOC)NC
InChIInChI=1S/C13H27NO3S/c1-5-17-12(15)13(2,14-3)8-6-10-18-11-7-9-16-4/h14H,5-11H2,1-4H3
InChIKeyDAZFFRIMZAYHOH-UHFFFAOYSA-N
XLogP2.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexanoate
CID 63857434
ethyl 6-[2-(2-methoxyethoxy)ethoxy]-2-methyl-2-(methylamino)hexanoate
CID 104565496
ethyl 4-[2-(3-methoxypropoxy)ethoxy]-2-methyl-2-(methylamino)butanoate
CID 103180000
ethyl 2-amino-4-(3-methoxypropylsulfanyl)-2-methylbutanoate
CID 63855424
ethyl 6-[2-methoxyethyl(propan-2-yl)amino]-2-methyl-2-(methylamino)hexanoate
CID 82940420
ethyl 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 114791726
ethyl 5-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 66129175
ethyl 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanoate
CID 63119967
ethyl 5-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 103289693
methyl 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoate
CID 55261313
ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanoate
CID 66105863
ethyl 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate
CID 107771791

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)pentanoate?
The IUPAC name of ethyl 5-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)pentanoate (CID 63856162) is ethyl 5-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)pentanoate.
What is the SMILES notation for ethyl 5-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)pentanoate?
The canonical SMILES for ethyl 5-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)pentanoate is CCOC(=O)C(C)(CCCSCCCOC)NC.
What is the InChIKey of ethyl 5-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)pentanoate?
The InChIKey is DAZFFRIMZAYHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-5-17-12(15)13(2,14-3)8-6-10-18-11-7-9-16-4/h14H,5-11H2,1-4H3.
What are the key properties of ethyl 5-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)pentanoate?
ethyl 5-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)pentanoate has a molecular weight of 277.43 g/mol, XLogP of 2.08, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)pentanoate is sourced from PubChem (CID 63856162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).