2-[[2-methyl-2-[[2-methyl-1-oxo-1-[2-(2-sulfanylacetyl)oxyethylamino]propan-2-yl]diazenyl]propanoyl]amino]ethyl 2-sulfanylacetate

C16H28N4O6S2 — CID 21397037

IUPAC2-[[2-methyl-2-[[2-methyl-1-oxo-1-[2-(2-sulfanylacetyl)oxyethylamino]propan-2-yl]diazenyl]propanoyl]amino]ethyl 2-sulfanylacetate
SMILESCC(C)(/N=N/C(C)(C)C(=O)NCCOC(=O)CS)C(=O)NCCOC(=O)CS
InChIInChI=1S/C16H28N4O6S2/c1-15(2,13(23)17-5-7-25-11(21)9-27)19-20-16(3,4)14(24)18-6-8-26-12(22)10-28/h27-28H,5-10H2,1-4H3,(H,17,23)(H,18,24)/b20-19+
InChIKeyLFGNAMFPMUNYBY-FMQUCBEESA-N
MW436.56 g/mol
LogP0.17
Rot. Bonds12

About 2-[[2-methyl-2-[[2-methyl-1-oxo-1-[2-(2-sulfanylacetyl)oxyethylamino]propan-2-yl]diazenyl]propanoyl]amino]ethyl 2-sulfanylacetate

2-[[2-methyl-2-[[2-methyl-1-oxo-1-[2-(2-sulfanylacetyl)oxyethylamino]propan-2-yl]diazenyl]propanoyl]amino]ethyl 2-sulfanylacetate (PubChem CID 21397037) has the molecular formula C16H28N4O6S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[[2-methyl-2-[[2-methyl-1-oxo-1-[2-(2-sulfanylacetyl)oxyethylamino]propan-2-yl]diazenyl]propanoyl]amino]ethyl 2-sulfanylacetate.

Molecular Properties

Compound Name2-[[2-methyl-2-[[2-methyl-1-oxo-1-[2-(2-sulfanylacetyl)oxyethylamino]propan-2-yl]diazenyl]propanoyl]amino]ethyl 2-sulfanylacetate
PubChem CID21397037
Molecular FormulaC16H28N4O6S2
Molecular Weight436.56 g/mol
Exact Mass436.15
IUPAC Name2-[[2-methyl-2-[[2-methyl-1-oxo-1-[2-(2-sulfanylacetyl)oxyethylamino]propan-2-yl]diazenyl]propanoyl]amino]ethyl 2-sulfanylacetate
SMILESCC(C)(/N=N/C(C)(C)C(=O)NCCOC(=O)CS)C(=O)NCCOC(=O)CS
InChIInChI=1S/C16H28N4O6S2/c1-15(2,13(23)17-5-7-25-11(21)9-27)19-20-16(3,4)14(24)18-6-8-26-12(22)10-28/h27-28H,5-10H2,1-4H3,(H,17,23)(H,18,24)/b20-19+
InChIKeyLFGNAMFPMUNYBY-FMQUCBEESA-N
XLogP0.17
TPSA135.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[2-methyl-2-[[2-methyl-1-oxo-1-[2-(2-sulfanylacetyl)oxyethylamino]propan-2-yl]diazenyl]propanoyl]amino]ethyl 2-sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoyl]amino]propyl 2-sulfanylacetate
CID 88817841
2-methyl-2-[[2-methyl-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]diazenyl]-N-(2-sulfanylethyl)propanamide
CID 21397036
[6-[5-methyl-5-[[2-methyl-1-oxo-1-[2-(6-phosphonohexanoyloxy)ethylamino]propan-2-yl]diazenyl]-4-oxohexoxy]-6-oxohexyl]phosphonic acid
CID 58264990
[3-methyl-3-(2-sulfanylacetyl)oxybutyl] 2-sulfanylacetate
CID 58944116
4-(2-sulfanylacetyl)oxybutyl 2-sulfanylacetate
CID 25040
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[[1-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropanamide;N-(2-hydroxyethyl)-2-[[1-(2-hydroxyethylamino)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropanamide
CID 161201056
2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-sulfanylacetyl)oxyethyl]amino]ethyl 2-sulfanylacetate
CID 91117825
2-[(2-bromo-2-methylpropanoyl)amino]ethyl carbamate
CID 114329061
2-[(2,2,2-trichloroacetyl)amino]ethyl 2,2,2-trichloroacetate
CID 2726052
2-[(2-bromo-2-methylpropanoyl)amino]ethyl 2-methylpropanoate
CID 176959577
2-[(2-amino-2-methylbutanoyl)amino]ethyl carbamate
CID 83211882
2-(2,2-dimethylpropanoylamino)ethyl 2-methylprop-2-enoate
CID 90228448

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-2-[[2-methyl-1-oxo-1-[2-(2-sulfanylacetyl)oxyethylamino]propan-2-yl]diazenyl]propanoyl]amino]ethyl 2-sulfanylacetate?
The IUPAC name of 2-[[2-methyl-2-[[2-methyl-1-oxo-1-[2-(2-sulfanylacetyl)oxyethylamino]propan-2-yl]diazenyl]propanoyl]amino]ethyl 2-sulfanylacetate (CID 21397037) is 2-[[2-methyl-2-[[2-methyl-1-oxo-1-[2-(2-sulfanylacetyl)oxyethylamino]propan-2-yl]diazenyl]propanoyl]amino]ethyl 2-sulfanylacetate.
What is the SMILES notation for 2-[[2-methyl-2-[[2-methyl-1-oxo-1-[2-(2-sulfanylacetyl)oxyethylamino]propan-2-yl]diazenyl]propanoyl]amino]ethyl 2-sulfanylacetate?
The canonical SMILES for 2-[[2-methyl-2-[[2-methyl-1-oxo-1-[2-(2-sulfanylacetyl)oxyethylamino]propan-2-yl]diazenyl]propanoyl]amino]ethyl 2-sulfanylacetate is CC(C)(/N=N/C(C)(C)C(=O)NCCOC(=O)CS)C(=O)NCCOC(=O)CS.
What is the InChIKey of 2-[[2-methyl-2-[[2-methyl-1-oxo-1-[2-(2-sulfanylacetyl)oxyethylamino]propan-2-yl]diazenyl]propanoyl]amino]ethyl 2-sulfanylacetate?
The InChIKey is LFGNAMFPMUNYBY-FMQUCBEESA-N. The full InChI is InChI=1S/C16H28N4O6S2/c1-15(2,13(23)17-5-7-25-11(21)9-27)19-20-16(3,4)14(24)18-6-8-26-12(22)10-28/h27-28H,5-10H2,1-4H3,(H,17,23)(H,18,24)/b20-19+.
What are the key properties of 2-[[2-methyl-2-[[2-methyl-1-oxo-1-[2-(2-sulfanylacetyl)oxyethylamino]propan-2-yl]diazenyl]propanoyl]amino]ethyl 2-sulfanylacetate?
2-[[2-methyl-2-[[2-methyl-1-oxo-1-[2-(2-sulfanylacetyl)oxyethylamino]propan-2-yl]diazenyl]propanoyl]amino]ethyl 2-sulfanylacetate has a molecular weight of 436.56 g/mol, XLogP of 0.17, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-2-[[2-methyl-1-oxo-1-[2-(2-sulfanylacetyl)oxyethylamino]propan-2-yl]diazenyl]propanoyl]amino]ethyl 2-sulfanylacetate is sourced from PubChem (CID 21397037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).