ethyl 2-methyl-4-pentylsulfanyl-2-(propan-2-ylamino)pentanoate

C16H33NO2S — CID 107755385

IUPACethyl 2-methyl-4-pentylsulfanyl-2-(propan-2-ylamino)pentanoate
SMILESCCCCCSC(C)CC(C)(NC(C)C)C(=O)OCC
InChIInChI=1S/C16H33NO2S/c1-7-9-10-11-20-14(5)12-16(6,17-13(3)4)15(18)19-8-2/h13-14,17H,7-12H2,1-6H3
InChIKeyOAQUXEAQVYOYFG-UHFFFAOYSA-N
MW303.51 g/mol
LogP4.01
Rot. Bonds11

About ethyl 2-methyl-4-pentylsulfanyl-2-(propan-2-ylamino)pentanoate

ethyl 2-methyl-4-pentylsulfanyl-2-(propan-2-ylamino)pentanoate (PubChem CID 107755385) has the molecular formula C16H33NO2S and a molecular weight of 303.51 g/mol. Its IUPAC name is ethyl 2-methyl-4-pentylsulfanyl-2-(propan-2-ylamino)pentanoate.

Molecular Properties

Compound Nameethyl 2-methyl-4-pentylsulfanyl-2-(propan-2-ylamino)pentanoate
PubChem CID107755385
Molecular FormulaC16H33NO2S
Molecular Weight303.51 g/mol
Exact Mass303.22
IUPAC Nameethyl 2-methyl-4-pentylsulfanyl-2-(propan-2-ylamino)pentanoate
SMILESCCCCCSC(C)CC(C)(NC(C)C)C(=O)OCC
InChIInChI=1S/C16H33NO2S/c1-7-9-10-11-20-14(5)12-16(6,17-13(3)4)15(18)19-8-2/h13-14,17H,7-12H2,1-6H3
InChIKeyOAQUXEAQVYOYFG-UHFFFAOYSA-N
XLogP4.01
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 ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
CID 55129551
Ethyl 5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
CID 79947432
Ethyl 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate
CID 79949299
Ethyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
CID 79951045
methyl 4-methyl-2-[[(2S)-thian-2-yl]amino]pentanoate
CID 18654159
Ethyl 4-(propan-2-ylamino)thiane-4-carboxylate
CID 61317384
Propan-2-yl 4-methyl-2-[3-[2-(methylamino)-4-methylsulfanylbutanoyl]oxybutylamino]pentanoate
CID 123720751
(+/-)-N-[2-(acetylthiomethyl)-4-methyl-1-oxopentyl]-L-leucine, ethyl ester
CID 131719291
pentyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate
CID 142433111
Ethane;propan-2-yl 2-(methylamino)-4-methylsulfanylbutanoate;propan-2-yl 4-methyl-2-(methylamino)pentanoate
CID 144653882
Propan-2-yl 4-methyl-2-[[2-methyl-4-[2-(methylamino)-4-methylsulfanylbutanoyl]oxypentyl]amino]pentanoate
CID 144653885
Ethane;propan-2-yl 2-(methylamino)-4-methylsulfanylbutanoate;propan-2-yl 4-methyl-2-(methylamino)pentanoate
CID 144654152

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-pentylsulfanyl-2-(propan-2-ylamino)pentanoate?
The IUPAC name of ethyl 2-methyl-4-pentylsulfanyl-2-(propan-2-ylamino)pentanoate (CID 107755385) is ethyl 2-methyl-4-pentylsulfanyl-2-(propan-2-ylamino)pentanoate.
What is the SMILES notation for ethyl 2-methyl-4-pentylsulfanyl-2-(propan-2-ylamino)pentanoate?
The canonical SMILES for ethyl 2-methyl-4-pentylsulfanyl-2-(propan-2-ylamino)pentanoate is CCCCCSC(C)CC(C)(NC(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-4-pentylsulfanyl-2-(propan-2-ylamino)pentanoate?
The InChIKey is OAQUXEAQVYOYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO2S/c1-7-9-10-11-20-14(5)12-16(6,17-13(3)4)15(18)19-8-2/h13-14,17H,7-12H2,1-6H3.
What are the key properties of ethyl 2-methyl-4-pentylsulfanyl-2-(propan-2-ylamino)pentanoate?
ethyl 2-methyl-4-pentylsulfanyl-2-(propan-2-ylamino)pentanoate has a molecular weight of 303.51 g/mol, XLogP of 4.01, 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-pentylsulfanyl-2-(propan-2-ylamino)pentanoate is sourced from PubChem (CID 107755385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).