ethyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoate

C16H33NO2S — CID 107756340

IUPACethyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoate
SMILESCCCNC(C)(CC(C)SCCC(C)C)C(=O)OCC
InChIInChI=1S/C16H33NO2S/c1-7-10-17-16(6,15(18)19-8-2)12-14(5)20-11-9-13(3)4/h13-14,17H,7-12H2,1-6H3
InChIKeyUZKQBNNEOZGMAC-UHFFFAOYSA-N
MW303.51 g/mol
LogP3.87
Rot. Bonds11

About ethyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoate

ethyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoate (PubChem CID 107756340) has the molecular formula C16H33NO2S and a molecular weight of 303.51 g/mol. Its IUPAC name is ethyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoate.

Molecular Properties

Compound Nameethyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoate
PubChem CID107756340
Molecular FormulaC16H33NO2S
Molecular Weight303.51 g/mol
Exact Mass303.22
IUPAC Nameethyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoate
SMILESCCCNC(C)(CC(C)SCCC(C)C)C(=O)OCC
InChIInChI=1S/C16H33NO2S/c1-7-10-17-16(6,15(18)19-8-2)12-14(5)20-11-9-13(3)4/h13-14,17H,7-12H2,1-6H3
InChIKeyUZKQBNNEOZGMAC-UHFFFAOYSA-N
XLogP3.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.51
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propylamino)pentanoate
CID 64710603
ethyl 2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propylamino)pentanoate
CID 64704559
2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoic acid
CID 107756173
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
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 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64712181
ethyl 2-methyl-2-(methylamino)-4-(2-methylpropylsulfanyl)pentanoate
CID 64712158
ethyl 2-methyl-2-(propylamino)pentanoate
CID 60796647
4-ethylsulfanyl-2-methyl-2-(propylamino)pentanamide
CID 64710629

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoate?
The IUPAC name of ethyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoate (CID 107756340) is ethyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoate.
What is the SMILES notation for ethyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoate?
The canonical SMILES for ethyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoate is CCCNC(C)(CC(C)SCCC(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoate?
The InChIKey is UZKQBNNEOZGMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO2S/c1-7-10-17-16(6,15(18)19-8-2)12-14(5)20-11-9-13(3)4/h13-14,17H,7-12H2,1-6H3.
What are the key properties of ethyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoate?
ethyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoate has a molecular weight of 303.51 g/mol, XLogP of 3.87, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoate is sourced from PubChem (CID 107756340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).