ethyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propylamino)pentanoate

C15H31NO2S — CID 64710603

IUPACethyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propylamino)pentanoate
SMILESCCCNC(C)(CC(C)SCC(C)C)C(=O)OCC
InChIInChI=1S/C15H31NO2S/c1-7-9-16-15(6,14(17)18-8-2)10-13(5)19-11-12(3)4/h12-13,16H,7-11H2,1-6H3
InChIKeyXUJLFCFUXHZINE-UHFFFAOYSA-N
MW289.49 g/mol
LogP3.48
Rot. Bonds10

About ethyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propylamino)pentanoate

ethyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propylamino)pentanoate (PubChem CID 64710603) has the molecular formula C15H31NO2S and a molecular weight of 289.49 g/mol. Its IUPAC name is ethyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propylamino)pentanoate.

Molecular Properties

Compound Nameethyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propylamino)pentanoate
PubChem CID64710603
Molecular FormulaC15H31NO2S
Molecular Weight289.49 g/mol
Exact Mass289.21
IUPAC Nameethyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propylamino)pentanoate
SMILESCCCNC(C)(CC(C)SCC(C)C)C(=O)OCC
InChIInChI=1S/C15H31NO2S/c1-7-9-16-15(6,14(17)18-8-2)10-13(5)19-11-12(3)4/h12-13,16H,7-11H2,1-6H3
InChIKeyXUJLFCFUXHZINE-UHFFFAOYSA-N
XLogP3.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoate
CID 107756340
ethyl 2-methyl-2-(methylamino)-4-(2-methylpropylsulfanyl)pentanoate
CID 64712158
ethyl 2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propylamino)pentanoate
CID 64704559
methyl 4-ethylsulfanyl-2-methyl-2-(propylamino)pentanoate
CID 64710823
ethyl 2-methyl-2-(propylamino)pentanoate
CID 60796647
ethyl 2-methyl-4-[methyl(2-methylpropyl)amino]-2-(propylamino)pentanoate
CID 64726233
ethyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propylamino)propanoate
CID 66137754
4-ethylsulfanyl-2-methyl-2-(propylamino)pentanamide
CID 64710629
2-methyl-2-(propylamino)-4-propylsulfanylpentanamide
CID 64711997
ethyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)pentanoate
CID 64703505
ethyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 79671974
ethyl 2-methyl-4-pentylsulfanyl-2-(propan-2-ylamino)pentanoate
CID 107755385

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propylamino)pentanoate?
The IUPAC name of ethyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propylamino)pentanoate (CID 64710603) is ethyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propylamino)pentanoate.
What is the SMILES notation for ethyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propylamino)pentanoate?
The canonical SMILES for ethyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propylamino)pentanoate is CCCNC(C)(CC(C)SCC(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propylamino)pentanoate?
The InChIKey is XUJLFCFUXHZINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2S/c1-7-9-16-15(6,14(17)18-8-2)10-13(5)19-11-12(3)4/h12-13,16H,7-11H2,1-6H3.
What are the key properties of ethyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propylamino)pentanoate?
ethyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propylamino)pentanoate has a molecular weight of 289.49 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propylamino)pentanoate is sourced from PubChem (CID 64710603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).