tert-butyl N-[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylethyl]carbamate

C19H32N2O3S — CID 84557446

IUPACtert-butyl N-[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H32N2O3S/c1-18(2,3)24-17(23)20-4-5-25-12-16(22)21-19-9-13-6-14(10-19)8-15(7-13)11-19/h13-15H,4-12H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyICLIWNVBUCRZOB-UHFFFAOYSA-N
MW368.54 g/mol
LogP3.33
Rot. Bonds6

About tert-butyl N-[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylethyl]carbamate

tert-butyl N-[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylethyl]carbamate (PubChem CID 84557446) has the molecular formula C19H32N2O3S and a molecular weight of 368.54 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylethyl]carbamate
PubChem CID84557446
Molecular FormulaC19H32N2O3S
Molecular Weight368.54 g/mol
Exact Mass368.21
IUPAC Nametert-butyl N-[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H32N2O3S/c1-18(2,3)24-17(23)20-4-5-25-12-16(22)21-19-9-13-6-14(10-19)8-15(7-13)11-19/h13-15H,4-12H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyICLIWNVBUCRZOB-UHFFFAOYSA-N
XLogP3.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.54
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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Related Compounds

tert-butyl N-[2-[2-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]ethyl]sulfanylethyl]carbamate
CID 84557367
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947692
tert-butyl N-[2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84558140
tert-butyl N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84558363
tert-butyl N-[2-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)amino]ethyl]carbamate
CID 139428642
tert-butyl N-(1-adamantylamino)carbamate
CID 57256539
ethyl N-[3-(1-adamantylamino)-3-oxopropyl]carbamate
CID 38404709
3-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]acetyl]amino]butanoic acid
CID 84557365
N-(1-adamantyl)-2-(2-phenoxyethylsulfanyl)acetamide
CID 3768957
tert-butyl N-[2-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]sulfanylethyl]carbamate
CID 84557359
tert-butyl N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]ethyl]carbamate
CID 46205783
N-(1-adamantyl)-2-cyclohexylsulfanylacetamide
CID 8705689

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylethyl]carbamate (CID 84557446) is tert-butyl N-[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylethyl]carbamate is CC(C)(C)OC(=O)NCCSCC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of tert-butyl N-[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylethyl]carbamate?
The InChIKey is ICLIWNVBUCRZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O3S/c1-18(2,3)24-17(23)20-4-5-25-12-16(22)21-19-9-13-6-14(10-19)8-15(7-13)11-19/h13-15H,4-12H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of tert-butyl N-[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylethyl]carbamate?
tert-butyl N-[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylethyl]carbamate has a molecular weight of 368.54 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylethyl]carbamate is sourced from PubChem (CID 84557446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).