S-[2-(acetylsulfanylmethyl)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate

C18H32N2O6S2 — CID 59641433

IUPACS-[2-(acetylsulfanylmethyl)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
SMILESCC(=O)SCC(CNC(=O)OC(C)(C)C)(CSC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O6S2/c1-12(21)27-10-18(11-28-13(2)22,20-15(24)26-17(6,7)8)9-19-14(23)25-16(3,4)5/h9-11H2,1-8H3,(H,19,23)(H,20,24)
InChIKeyQXJXSKVAZCEDEC-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.33
Rot. Bonds7

About S-[2-(acetylsulfanylmethyl)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate

S-[2-(acetylsulfanylmethyl)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate (PubChem CID 59641433) has the molecular formula C18H32N2O6S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is S-[2-(acetylsulfanylmethyl)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(acetylsulfanylmethyl)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
PubChem CID59641433
Molecular FormulaC18H32N2O6S2
Molecular Weight436.60 g/mol
Exact Mass436.17
IUPAC NameS-[2-(acetylsulfanylmethyl)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
SMILESCC(=O)SCC(CNC(=O)OC(C)(C)C)(CSC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O6S2/c1-12(21)27-10-18(11-28-13(2)22,20-15(24)26-17(6,7)8)9-19-14(23)25-16(3,4)5/h9-11H2,1-8H3,(H,19,23)(H,20,24)
InChIKeyQXJXSKVAZCEDEC-UHFFFAOYSA-N
XLogP3.33
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]disulfanyl]propyl]carbamate
CID 140880756
tert-butyl N-(acetamidomethyl)carbamate
CID 5325897
tert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate
CID 45092056
tert-butyl N-(2,2-difluoro-3-oxobutyl)carbamate
CID 129292881
tert-butyl N-[2-ethyl-2-(2-methylpent-2-enoylamino)butyl]carbamate
CID 72690153
tert-butyl N-(3-ethylsulfanyl-2,2-dimethylpropyl)carbamate
CID 166127236
tert-butyl N-(2-ethyl-2-methylbutyl)carbamate
CID 90843997
tert-butyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 4114359
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877
tert-butyl N-[3-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate
CID 114772203
S-[2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
CID 140880775
2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 66174172

Frequently Asked Questions

What is the IUPAC name of S-[2-(acetylsulfanylmethyl)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate?
The IUPAC name of S-[2-(acetylsulfanylmethyl)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate (CID 59641433) is S-[2-(acetylsulfanylmethyl)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate.
What is the SMILES notation for S-[2-(acetylsulfanylmethyl)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate?
The canonical SMILES for S-[2-(acetylsulfanylmethyl)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate is CC(=O)SCC(CNC(=O)OC(C)(C)C)(CSC(C)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of S-[2-(acetylsulfanylmethyl)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate?
The InChIKey is QXJXSKVAZCEDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O6S2/c1-12(21)27-10-18(11-28-13(2)22,20-15(24)26-17(6,7)8)9-19-14(23)25-16(3,4)5/h9-11H2,1-8H3,(H,19,23)(H,20,24).
What are the key properties of S-[2-(acetylsulfanylmethyl)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate?
S-[2-(acetylsulfanylmethyl)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate has a molecular weight of 436.60 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(acetylsulfanylmethyl)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate is sourced from PubChem (CID 59641433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).