methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethanedithioate

C13H24N2O4S2 — CID 15039934

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethanedithioate
SMILESCSC(=S)CN(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O4S2/c1-12(2,3)18-10(16)14-15(8-9(20)21-7)11(17)19-13(4,5)6/h8H2,1-7H3,(H,14,16)
InChIKeySVSOUMWUQPHINK-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.35
Rot. Bonds2

About methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethanedithioate

methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethanedithioate (PubChem CID 15039934) has the molecular formula C13H24N2O4S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethanedithioate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethanedithioate
PubChem CID15039934
Molecular FormulaC13H24N2O4S2
Molecular Weight336.48 g/mol
Exact Mass336.12
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethanedithioate
SMILESCSC(=S)CN(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O4S2/c1-12(2,3)18-10(16)14-15(8-9(20)21-7)11(17)19-13(4,5)6/h8H2,1-7H3,(H,14,16)
InChIKeySVSOUMWUQPHINK-UHFFFAOYSA-N
XLogP3.35
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(2-hydroxyacetyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetic acid
CID 123743343
methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]butanedithioate
CID 134919895
tert-butyl N-[(4-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 86280094
tert-butyl N-(4-hydroxybutan-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 11392545
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-oxodecyl)carbamate
CID 132578614
acetic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 162336358
tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-carbamothioylamino]carbamate
CID 162421351
tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]carbamate
CID 87350283
tert-butyl N-[(2R,3S)-3-tert-butylsulfanyl-2-methyl-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 44512513
tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 132578609
tert-butyl N-[(2,4-dimethylphenyl)methyl-methylsulfanylcarbonylamino]carbamate
CID 171832388
tert-butyl N-[methyl(prop-2-enyl)amino]carbamate
CID 177168353

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethanedithioate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethanedithioate (CID 15039934) is methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethanedithioate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethanedithioate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethanedithioate is CSC(=S)CN(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethanedithioate?
The InChIKey is SVSOUMWUQPHINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S2/c1-12(2,3)18-10(16)14-15(8-9(20)21-7)11(17)19-13(4,5)6/h8H2,1-7H3,(H,14,16).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethanedithioate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethanedithioate has a molecular weight of 336.48 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethanedithioate is sourced from PubChem (CID 15039934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).