tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate

C18H34N2O3S — CID 59780076

IUPACtert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate
SMILESCSCCCNC(=O)CC1(CNC(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C18H34N2O3S/c1-17(2,3)23-16(22)20-14-18(9-6-5-7-10-18)13-15(21)19-11-8-12-24-4/h5-14H2,1-4H3,(H,19,21)(H,20,22)
InChIKeyIZNDOJPCAATDJN-UHFFFAOYSA-N
MW358.55 g/mol
LogP3.72
Rot. Bonds8

About tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate (PubChem CID 59780076) has the molecular formula C18H34N2O3S and a molecular weight of 358.55 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate
PubChem CID59780076
Molecular FormulaC18H34N2O3S
Molecular Weight358.55 g/mol
Exact Mass358.23
IUPAC Nametert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate
SMILESCSCCCNC(=O)CC1(CNC(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C18H34N2O3S/c1-17(2,3)23-16(22)20-14-18(9-6-5-7-10-18)13-15(21)19-11-8-12-24-4/h5-14H2,1-4H3,(H,19,21)(H,20,22)
InChIKeyIZNDOJPCAATDJN-UHFFFAOYSA-N
XLogP3.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.55
LogP ≤ 53.72
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-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate (CID 59780076) is tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate is CSCCCNC(=O)CC1(CNC(=O)OC(C)(C)C)CCCCC1.
What is the InChIKey of tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate?
The InChIKey is IZNDOJPCAATDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O3S/c1-17(2,3)23-16(22)20-14-18(9-6-5-7-10-18)13-15(21)19-11-8-12-24-4/h5-14H2,1-4H3,(H,19,21)(H,20,22).
What are the key properties of tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate has a molecular weight of 358.55 g/mol, XLogP of 3.72, 8 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-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 59780076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).