2-tert-butylsulfanylethyl 3-(adamantane-1-carbonylamino)propanoate

C20H33NO3S — CID 86944040

IUPAC2-tert-butylsulfanylethyl 3-(adamantane-1-carbonylamino)propanoate
SMILESCC(C)(C)SCCOC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H33NO3S/c1-19(2,3)25-7-6-24-17(22)4-5-21-18(23)20-11-14-8-15(12-20)10-16(9-14)13-20/h14-16H,4-13H2,1-3H3,(H,21,23)
InChIKeySSIHHJSTRBKIPP-UHFFFAOYSA-N
MW367.56 g/mol
LogP3.78
Rot. Bonds7

About 2-tert-butylsulfanylethyl 3-(adamantane-1-carbonylamino)propanoate

2-tert-butylsulfanylethyl 3-(adamantane-1-carbonylamino)propanoate (PubChem CID 86944040) has the molecular formula C20H33NO3S and a molecular weight of 367.56 g/mol. Its IUPAC name is 2-tert-butylsulfanylethyl 3-(adamantane-1-carbonylamino)propanoate.

Molecular Properties

Compound Name2-tert-butylsulfanylethyl 3-(adamantane-1-carbonylamino)propanoate
PubChem CID86944040
Molecular FormulaC20H33NO3S
Molecular Weight367.56 g/mol
Exact Mass367.22
IUPAC Name2-tert-butylsulfanylethyl 3-(adamantane-1-carbonylamino)propanoate
SMILESCC(C)(C)SCCOC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H33NO3S/c1-19(2,3)25-7-6-24-17(22)4-5-21-18(23)20-11-14-8-15(12-20)10-16(9-14)13-20/h14-16H,4-13H2,1-3H3,(H,21,23)
InChIKeySSIHHJSTRBKIPP-UHFFFAOYSA-N
XLogP3.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.56
LogP ≤ 53.78
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

(2-amino-2-oxoethyl) 3-(adamantane-1-carbonylamino)propanoate
CID 8528535
N-[3-(tert-butylamino)-3-oxopropyl]adamantane-1-carboxamide
CID 51175569
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 8528272
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 8509142
(4-bromophenyl)methyl 3-(adamantane-1-carbonylamino)propanoate
CID 8528544
N-(3-methoxypropyl)adamantane-1-carboxamide
CID 2805242
(2-morpholin-4-yl-2-oxoethyl) 3-(adamantane-1-carbonylamino)propanoate
CID 8528600
N-(3-amino-3-hydroxyiminopropyl)adamantane-1-carboxamide
CID 76952741
N-[(2-methylpropan-2-yl)oxy]adamantane-1-carboxamide
CID 10868753
N-(3-aminopropyl)adamantane-1-carboxamide
CID 3117359
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 8528825
N-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 55407932

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanylethyl 3-(adamantane-1-carbonylamino)propanoate?
The IUPAC name of 2-tert-butylsulfanylethyl 3-(adamantane-1-carbonylamino)propanoate (CID 86944040) is 2-tert-butylsulfanylethyl 3-(adamantane-1-carbonylamino)propanoate.
What is the SMILES notation for 2-tert-butylsulfanylethyl 3-(adamantane-1-carbonylamino)propanoate?
The canonical SMILES for 2-tert-butylsulfanylethyl 3-(adamantane-1-carbonylamino)propanoate is CC(C)(C)SCCOC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-tert-butylsulfanylethyl 3-(adamantane-1-carbonylamino)propanoate?
The InChIKey is SSIHHJSTRBKIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO3S/c1-19(2,3)25-7-6-24-17(22)4-5-21-18(23)20-11-14-8-15(12-20)10-16(9-14)13-20/h14-16H,4-13H2,1-3H3,(H,21,23).
What are the key properties of 2-tert-butylsulfanylethyl 3-(adamantane-1-carbonylamino)propanoate?
2-tert-butylsulfanylethyl 3-(adamantane-1-carbonylamino)propanoate has a molecular weight of 367.56 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanylethyl 3-(adamantane-1-carbonylamino)propanoate is sourced from PubChem (CID 86944040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).