tert-butyl N-[2,2-dimethyl-3-[3-[(2-methyl-2-methylsulfanylcarbothioylsulfanylpropanoyl)amino]propoxy]propyl]carbamate

C19H36N2O4S3 — CID 156545513

IUPACtert-butyl N-[2,2-dimethyl-3-[3-[(2-methyl-2-methylsulfanylcarbothioylsulfanylpropanoyl)amino]propoxy]propyl]carbamate
SMILESCSC(=S)SC(C)(C)C(=O)NCCCOCC(C)(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H36N2O4S3/c1-17(2,3)25-15(23)21-12-18(4,5)13-24-11-9-10-20-14(22)19(6,7)28-16(26)27-8/h9-13H2,1-8H3,(H,20,22)(H,21,23)
InChIKeyUASDQIXDFOLBDF-UHFFFAOYSA-N
MW452.71 g/mol
LogP4.22
Rot. Bonds10

About tert-butyl N-[2,2-dimethyl-3-[3-[(2-methyl-2-methylsulfanylcarbothioylsulfanylpropanoyl)amino]propoxy]propyl]carbamate

tert-butyl N-[2,2-dimethyl-3-[3-[(2-methyl-2-methylsulfanylcarbothioylsulfanylpropanoyl)amino]propoxy]propyl]carbamate (PubChem CID 156545513) has the molecular formula C19H36N2O4S3 and a molecular weight of 452.71 g/mol. Its IUPAC name is tert-butyl N-[2,2-dimethyl-3-[3-[(2-methyl-2-methylsulfanylcarbothioylsulfanylpropanoyl)amino]propoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-dimethyl-3-[3-[(2-methyl-2-methylsulfanylcarbothioylsulfanylpropanoyl)amino]propoxy]propyl]carbamate
PubChem CID156545513
Molecular FormulaC19H36N2O4S3
Molecular Weight452.71 g/mol
Exact Mass452.18
IUPAC Nametert-butyl N-[2,2-dimethyl-3-[3-[(2-methyl-2-methylsulfanylcarbothioylsulfanylpropanoyl)amino]propoxy]propyl]carbamate
SMILESCSC(=S)SC(C)(C)C(=O)NCCCOCC(C)(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H36N2O4S3/c1-17(2,3)25-15(23)21-12-18(4,5)13-24-11-9-10-20-14(22)19(6,7)28-16(26)27-8/h9-13H2,1-8H3,(H,20,22)(H,21,23)
InChIKeyUASDQIXDFOLBDF-UHFFFAOYSA-N
XLogP4.22
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.71
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2,2-dimethyl-3-[3-[(2-methyl-2-methylsulfanylcarbothioylsulfanylpropanoyl)amino]propoxy]propyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[3-[[4-[[2-(2-azidoethoxy)ethylamino]-hydroxymethyl]-2,2,3-trimethyl-6-methylsulfanylcarbothioylsulfanylheptanoyl]amino]propoxy]-2,2-dimethylpropyl]carbamate
CID 156545511
tert-butyl N-[3-(3-bromo-2,2-dimethylpropoxy)-2,2-dimethylpropyl]carbamate
CID 147498058
tert-butyl N-[3-(2-hydroxy-2-methylpropoxy)-2,2-dimethylpropyl]carbamate
CID 123711756
tert-butyl N-[3-(2-propoxyethoxy)propyl]carbamate
CID 161198588
tert-butyl N-[3-(2-aminoethoxy)propyl]carbamate
CID 87187149
tert-butyl N-[3-[3-(2-hydroxyethoxy)propoxy]propyl]carbamate
CID 170396361
tert-butyl N-[3-(3-propoxypropoxy)propyl]carbamate
CID 170396360
tert-butyl N-[4-(2-methoxyethoxy)butyl]carbamate
CID 58725633
tert-butyl N-(3-ethoxypropyl)carbamate
CID 63787963
tert-butyl N-[3-(3-azido-2,2-dimethylpropoxy)-2,2-dimethylpropyl]carbamate
CID 166914726
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl N-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxymethyl]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate
CID 58011178

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2-dimethyl-3-[3-[(2-methyl-2-methylsulfanylcarbothioylsulfanylpropanoyl)amino]propoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[2,2-dimethyl-3-[3-[(2-methyl-2-methylsulfanylcarbothioylsulfanylpropanoyl)amino]propoxy]propyl]carbamate (CID 156545513) is tert-butyl N-[2,2-dimethyl-3-[3-[(2-methyl-2-methylsulfanylcarbothioylsulfanylpropanoyl)amino]propoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2-dimethyl-3-[3-[(2-methyl-2-methylsulfanylcarbothioylsulfanylpropanoyl)amino]propoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,2-dimethyl-3-[3-[(2-methyl-2-methylsulfanylcarbothioylsulfanylpropanoyl)amino]propoxy]propyl]carbamate is CSC(=S)SC(C)(C)C(=O)NCCCOCC(C)(C)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2,2-dimethyl-3-[3-[(2-methyl-2-methylsulfanylcarbothioylsulfanylpropanoyl)amino]propoxy]propyl]carbamate?
The InChIKey is UASDQIXDFOLBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O4S3/c1-17(2,3)25-15(23)21-12-18(4,5)13-24-11-9-10-20-14(22)19(6,7)28-16(26)27-8/h9-13H2,1-8H3,(H,20,22)(H,21,23).
What are the key properties of tert-butyl N-[2,2-dimethyl-3-[3-[(2-methyl-2-methylsulfanylcarbothioylsulfanylpropanoyl)amino]propoxy]propyl]carbamate?
tert-butyl N-[2,2-dimethyl-3-[3-[(2-methyl-2-methylsulfanylcarbothioylsulfanylpropanoyl)amino]propoxy]propyl]carbamate has a molecular weight of 452.71 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,2-dimethyl-3-[3-[(2-methyl-2-methylsulfanylcarbothioylsulfanylpropanoyl)amino]propoxy]propyl]carbamate is sourced from PubChem (CID 156545513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).