3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoyl]amino]propyl 2-sulfanylacetate

C13H24N4O4S — CID 88817841

IUPAC3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoyl]amino]propyl 2-sulfanylacetate
SMILESCC(C)(/N=N/C(C)(C)C(=O)NCCCOC(=O)CS)C(N)=O
InChIInChI=1S/C13H24N4O4S/c1-12(2,10(14)19)16-17-13(3,4)11(20)15-6-5-7-21-9(18)8-22/h22H,5-8H2,1-4H3,(H2,14,19)(H,15,20)/b17-16+
InChIKeyYAIFKZVEEOJAKB-WUKNDPDISA-N
MW332.43 g/mol
LogP0.46
Rot. Bonds9

About 3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoyl]amino]propyl 2-sulfanylacetate

3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoyl]amino]propyl 2-sulfanylacetate (PubChem CID 88817841) has the molecular formula C13H24N4O4S and a molecular weight of 332.43 g/mol. Its IUPAC name is 3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoyl]amino]propyl 2-sulfanylacetate.

Molecular Properties

Compound Name3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoyl]amino]propyl 2-sulfanylacetate
PubChem CID88817841
Molecular FormulaC13H24N4O4S
Molecular Weight332.43 g/mol
Exact Mass332.15
IUPAC Name3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoyl]amino]propyl 2-sulfanylacetate
SMILESCC(C)(/N=N/C(C)(C)C(=O)NCCCOC(=O)CS)C(N)=O
InChIInChI=1S/C13H24N4O4S/c1-12(2,10(14)19)16-17-13(3,4)11(20)15-6-5-7-21-9(18)8-22/h22H,5-8H2,1-4H3,(H2,14,19)(H,15,20)/b17-16+
InChIKeyYAIFKZVEEOJAKB-WUKNDPDISA-N
XLogP0.46
TPSA123.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoyl]amino]propyl 2-sulfanylacetate?
The IUPAC name of 3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoyl]amino]propyl 2-sulfanylacetate (CID 88817841) is 3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoyl]amino]propyl 2-sulfanylacetate.
What is the SMILES notation for 3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoyl]amino]propyl 2-sulfanylacetate?
The canonical SMILES for 3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoyl]amino]propyl 2-sulfanylacetate is CC(C)(/N=N/C(C)(C)C(=O)NCCCOC(=O)CS)C(N)=O.
What is the InChIKey of 3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoyl]amino]propyl 2-sulfanylacetate?
The InChIKey is YAIFKZVEEOJAKB-WUKNDPDISA-N. The full InChI is InChI=1S/C13H24N4O4S/c1-12(2,10(14)19)16-17-13(3,4)11(20)15-6-5-7-21-9(18)8-22/h22H,5-8H2,1-4H3,(H2,14,19)(H,15,20)/b17-16+.
What are the key properties of 3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoyl]amino]propyl 2-sulfanylacetate?
3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoyl]amino]propyl 2-sulfanylacetate has a molecular weight of 332.43 g/mol, XLogP of 0.46, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoyl]amino]propyl 2-sulfanylacetate is sourced from PubChem (CID 88817841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).