tert-butyl N-[[1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate

C17H32N2O3S — CID 59780084

IUPACtert-butyl N-[[1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate
SMILESCSCCNC(=O)CC1(CNC(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C17H32N2O3S/c1-16(2,3)22-15(21)19-13-17(8-6-5-7-9-17)12-14(20)18-10-11-23-4/h5-13H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyVZFWFCWYBOYGSJ-UHFFFAOYSA-N
MW344.52 g/mol
LogP3.33
Rot. Bonds7

About tert-butyl N-[[1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate (PubChem CID 59780084) has the molecular formula C17H32N2O3S and a molecular weight of 344.52 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate
PubChem CID59780084
Molecular FormulaC17H32N2O3S
Molecular Weight344.52 g/mol
Exact Mass344.21
IUPAC Nametert-butyl N-[[1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate
SMILESCSCCNC(=O)CC1(CNC(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C17H32N2O3S/c1-16(2,3)22-15(21)19-13-17(8-6-5-7-9-17)12-14(20)18-10-11-23-4/h5-13H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyVZFWFCWYBOYGSJ-UHFFFAOYSA-N
XLogP3.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate (CID 59780084) is tert-butyl N-[[1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate is CSCCNC(=O)CC1(CNC(=O)OC(C)(C)C)CCCCC1.
What is the InChIKey of tert-butyl N-[[1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate?
The InChIKey is VZFWFCWYBOYGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3S/c1-16(2,3)22-15(21)19-13-17(8-6-5-7-9-17)12-14(20)18-10-11-23-4/h5-13H2,1-4H3,(H,18,20)(H,19,21).
What are the key properties of tert-butyl N-[[1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate has a molecular weight of 344.52 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 59780084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).