tert-butyl 3-[[N-[3-(ethylsulfonylamino)propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate

C15H31N5O4S — CID 109467140

IUPACtert-butyl 3-[[N-[3-(ethylsulfonylamino)propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCS(=O)(=O)NCCCN/C(=N\C)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H31N5O4S/c1-6-25(22,23)18-9-7-8-17-13(16-5)19-12-10-20(11-12)14(21)24-15(2,3)4/h12,18H,6-11H2,1-5H3,(H2,16,17,19)
InChIKeyLJYBLZFDRDOUML-UHFFFAOYSA-N
MW377.51 g/mol
LogP0.10
Rot. Bonds7

About tert-butyl 3-[[N-[3-(ethylsulfonylamino)propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N-[3-(ethylsulfonylamino)propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109467140) has the molecular formula C15H31N5O4S and a molecular weight of 377.51 g/mol. Its IUPAC name is tert-butyl 3-[[N-[3-(ethylsulfonylamino)propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-[3-(ethylsulfonylamino)propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109467140
Molecular FormulaC15H31N5O4S
Molecular Weight377.51 g/mol
Exact Mass377.21
IUPAC Nametert-butyl 3-[[N-[3-(ethylsulfonylamino)propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCS(=O)(=O)NCCCN/C(=N\C)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H31N5O4S/c1-6-25(22,23)18-9-7-8-17-13(16-5)19-12-10-20(11-12)14(21)24-15(2,3)4/h12,18H,6-11H2,1-5H3,(H2,16,17,19)
InChIKeyLJYBLZFDRDOUML-UHFFFAOYSA-N
XLogP0.10
TPSA112.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466498
tert-butyl 3-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465532
tert-butyl 3-[[N-(3-cyclopropylpropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467029
tert-butyl 3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466468
tert-butyl 3-[[N-[4-(cyclopropylamino)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465833
tert-butyl 3-[[N-(5-methoxypentyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465791
tert-butyl 3-[[N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465490
tert-butyl 3-[[N-(6-methoxy-6-oxohexyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465689
tert-butyl 3-[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465696
tert-butyl 3-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466808
tert-butyl 3-[[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465816
tert-butyl 3-[[N'-methyl-N-[3-(oxan-4-yloxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466445

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-[3-(ethylsulfonylamino)propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N-[3-(ethylsulfonylamino)propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate (CID 109467140) is tert-butyl 3-[[N-[3-(ethylsulfonylamino)propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-[3-(ethylsulfonylamino)propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-[3-(ethylsulfonylamino)propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate is CCS(=O)(=O)NCCCN/C(=N\C)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N-[3-(ethylsulfonylamino)propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is LJYBLZFDRDOUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N5O4S/c1-6-25(22,23)18-9-7-8-17-13(16-5)19-12-10-20(11-12)14(21)24-15(2,3)4/h12,18H,6-11H2,1-5H3,(H2,16,17,19).
What are the key properties of tert-butyl 3-[[N-[3-(ethylsulfonylamino)propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N-[3-(ethylsulfonylamino)propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 377.51 g/mol, XLogP of 0.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-[3-(ethylsulfonylamino)propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109467140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).