S-[2-[[2-[[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate

C14H24N4O5S — CID 155097086

IUPACS-[2-[[2-[[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)NCC(=O)NCC(=O)NCC(=O)NC(C)(C)C
InChIInChI=1S/C14H24N4O5S/c1-9(19)24-8-13(23)17-6-11(21)15-5-10(20)16-7-12(22)18-14(2,3)4/h5-8H2,1-4H3,(H,15,21)(H,16,20)(H,17,23)(H,18,22)
InChIKeyRKPHDOWWFZBSFN-UHFFFAOYSA-N
MW360.44 g/mol
LogP-1.47
Rot. Bonds8

About S-[2-[[2-[[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate

S-[2-[[2-[[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate (PubChem CID 155097086) has the molecular formula C14H24N4O5S and a molecular weight of 360.44 g/mol. Its IUPAC name is S-[2-[[2-[[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[2-[[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate
PubChem CID155097086
Molecular FormulaC14H24N4O5S
Molecular Weight360.44 g/mol
Exact Mass360.15
IUPAC NameS-[2-[[2-[[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)NCC(=O)NCC(=O)NCC(=O)NC(C)(C)C
InChIInChI=1S/C14H24N4O5S/c1-9(19)24-8-13(23)17-6-11(21)15-5-10(20)16-7-12(22)18-14(2,3)4/h5-8H2,1-4H3,(H,15,21)(H,16,20)(H,17,23)(H,18,22)
InChIKeyRKPHDOWWFZBSFN-UHFFFAOYSA-N
XLogP-1.47
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[(2-methoxyacetyl)amino]acetamide
CID 71944236
N-tert-butyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]acetamide
CID 114626598
S-[2-oxo-2-[(propanoylamino)methylamino]ethyl] ethanethioate
CID 22961916
5-[[2-(tert-butylamino)-2-oxoethyl]amino]-5-oxopentanoic acid
CID 115356094
2-[[2-(tert-butylamino)-2-oxoethyl]amino]-N-(cyanomethyl)acetamide
CID 115356626
N-[2-(tert-butylamino)-2-oxoethyl]-3-(ethylamino)propanamide
CID 62831395
(2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate;pentane
CID 144985124
N-tert-butyl-2-[(N,N,N'-trimethylcarbamimidoyl)amino]acetamide
CID 111383504
N-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 26456891
N-tert-butyl-2-[(N-ethyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111384012
2-[(2-methylsulfanylacetyl)amino]-N-(2-oxopropyl)acetamide
CID 170359660
N-tert-butyl-2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 110965911

Frequently Asked Questions

What is the IUPAC name of S-[2-[[2-[[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[[2-[[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate (CID 155097086) is S-[2-[[2-[[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[[2-[[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[[2-[[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)NCC(=O)NCC(=O)NCC(=O)NC(C)(C)C.
What is the InChIKey of S-[2-[[2-[[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate?
The InChIKey is RKPHDOWWFZBSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O5S/c1-9(19)24-8-13(23)17-6-11(21)15-5-10(20)16-7-12(22)18-14(2,3)4/h5-8H2,1-4H3,(H,15,21)(H,16,20)(H,17,23)(H,18,22).
What are the key properties of S-[2-[[2-[[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate?
S-[2-[[2-[[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate has a molecular weight of 360.44 g/mol, XLogP of -1.47, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[2-[[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 155097086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).