methyl 4-ethylsulfanyl-2-methyl-2-(propylamino)pentanoate

C12H25NO2S — CID 64710823

IUPACmethyl 4-ethylsulfanyl-2-methyl-2-(propylamino)pentanoate
SMILESCCCNC(C)(CC(C)SCC)C(=O)OC
InChIInChI=1S/C12H25NO2S/c1-6-8-13-12(4,11(14)15-5)9-10(3)16-7-2/h10,13H,6-9H2,1-5H3
InChIKeyGOYJKJJJJZCSSC-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.45
Rot. Bonds8

About methyl 4-ethylsulfanyl-2-methyl-2-(propylamino)pentanoate

methyl 4-ethylsulfanyl-2-methyl-2-(propylamino)pentanoate (PubChem CID 64710823) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is methyl 4-ethylsulfanyl-2-methyl-2-(propylamino)pentanoate.

Molecular Properties

Compound Namemethyl 4-ethylsulfanyl-2-methyl-2-(propylamino)pentanoate
PubChem CID64710823
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Namemethyl 4-ethylsulfanyl-2-methyl-2-(propylamino)pentanoate
SMILESCCCNC(C)(CC(C)SCC)C(=O)OC
InChIInChI=1S/C12H25NO2S/c1-6-8-13-12(4,11(14)15-5)9-10(3)16-7-2/h10,13H,6-9H2,1-5H3
InChIKeyGOYJKJJJJZCSSC-UHFFFAOYSA-N
XLogP2.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethylsulfanyl-2-methyl-2-(propylamino)pentanamide
CID 64710629
ethyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propylamino)pentanoate
CID 64710603
ethyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoate
CID 107756340
methyl 2-methyl-4-(2-propan-2-yloxyethoxy)-2-(propylamino)pentanoate
CID 64705937
2-methyl-2-(propylamino)-4-propylsulfanylpentanamide
CID 64711997
methyl 2-methyl-2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)pentanoate
CID 64703303
methyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propylamino)pentanoate
CID 82005665
ethyl 2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propylamino)pentanoate
CID 64704559
methyl 4-butan-2-ylsulfanyl-2-(ethylamino)-2-methylpentanoate
CID 64709268
methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoate
CID 104603976
methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoate
CID 64704732
methyl 2-methyl-2-(propylamino)octanoate
CID 60796900

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethylsulfanyl-2-methyl-2-(propylamino)pentanoate?
The IUPAC name of methyl 4-ethylsulfanyl-2-methyl-2-(propylamino)pentanoate (CID 64710823) is methyl 4-ethylsulfanyl-2-methyl-2-(propylamino)pentanoate.
What is the SMILES notation for methyl 4-ethylsulfanyl-2-methyl-2-(propylamino)pentanoate?
The canonical SMILES for methyl 4-ethylsulfanyl-2-methyl-2-(propylamino)pentanoate is CCCNC(C)(CC(C)SCC)C(=O)OC.
What is the InChIKey of methyl 4-ethylsulfanyl-2-methyl-2-(propylamino)pentanoate?
The InChIKey is GOYJKJJJJZCSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-6-8-13-12(4,11(14)15-5)9-10(3)16-7-2/h10,13H,6-9H2,1-5H3.
What are the key properties of methyl 4-ethylsulfanyl-2-methyl-2-(propylamino)pentanoate?
methyl 4-ethylsulfanyl-2-methyl-2-(propylamino)pentanoate has a molecular weight of 247.40 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethylsulfanyl-2-methyl-2-(propylamino)pentanoate is sourced from PubChem (CID 64710823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).