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

C14H29NO4S2 — CID 64704559

IUPACethyl 2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propylamino)pentanoate
SMILESCCCNC(C)(CC(C)SCCS(C)(=O)=O)C(=O)OCC
InChIInChI=1S/C14H29NO4S2/c1-6-8-15-14(4,13(16)19-7-2)11-12(3)20-9-10-21(5,17)18/h12,15H,6-11H2,1-5H3
InChIKeyUNCUFKQHNFZLDW-UHFFFAOYSA-N
MW339.52 g/mol
LogP1.86
Rot. Bonds11

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

ethyl 2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propylamino)pentanoate (PubChem CID 64704559) has the molecular formula C14H29NO4S2 and a molecular weight of 339.52 g/mol. Its IUPAC name is ethyl 2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propylamino)pentanoate.

Molecular Properties

Compound Nameethyl 2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propylamino)pentanoate
PubChem CID64704559
Molecular FormulaC14H29NO4S2
Molecular Weight339.52 g/mol
Exact Mass339.15
IUPAC Nameethyl 2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propylamino)pentanoate
SMILESCCCNC(C)(CC(C)SCCS(C)(=O)=O)C(=O)OCC
InChIInChI=1S/C14H29NO4S2/c1-6-8-15-14(4,13(16)19-7-2)11-12(3)20-9-10-21(5,17)18/h12,15H,6-11H2,1-5H3
InChIKeyUNCUFKQHNFZLDW-UHFFFAOYSA-N
XLogP1.86
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoate
CID 107756340
ethyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propylamino)pentanoate
CID 64710603
ethyl 2-methyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate
CID 63658515
methyl 4-ethylsulfanyl-2-methyl-2-(propylamino)pentanoate
CID 64710823
2-methyl-2-(propylamino)-4-propylsulfanylpentanamide
CID 64711997
ethyl 2-methyl-4-pentylsulfanyl-2-(propan-2-ylamino)pentanoate
CID 107755385
ethyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propylamino)propanoate
CID 66137754
ethyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64712181
ethyl 2-methyl-4-[methyl(2-methylpropyl)amino]-2-(propylamino)pentanoate
CID 64726233
ethyl 2-methyl-2-(propylamino)pentanoate
CID 60796647
4-ethylsulfanyl-2-methyl-2-(propylamino)pentanamide
CID 64710629
2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoic acid
CID 107756173

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propylamino)pentanoate?
The IUPAC name of ethyl 2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propylamino)pentanoate (CID 64704559) is ethyl 2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propylamino)pentanoate.
What is the SMILES notation for ethyl 2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propylamino)pentanoate?
The canonical SMILES for ethyl 2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propylamino)pentanoate is CCCNC(C)(CC(C)SCCS(C)(=O)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propylamino)pentanoate?
The InChIKey is UNCUFKQHNFZLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO4S2/c1-6-8-15-14(4,13(16)19-7-2)11-12(3)20-9-10-21(5,17)18/h12,15H,6-11H2,1-5H3.
What are the key properties of ethyl 2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propylamino)pentanoate?
ethyl 2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propylamino)pentanoate has a molecular weight of 339.52 g/mol, XLogP of 1.86, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propylamino)pentanoate is sourced from PubChem (CID 64704559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).