tert-butyl 3-[2-[2-[2-(2-azidoethoxycarbonylsulfamoylamino)ethoxy]ethoxy]ethoxy]propanoate

C16H31N5O9S — CID 155320479

IUPACtert-butyl 3-[2-[2-[2-(2-azidoethoxycarbonylsulfamoylamino)ethoxy]ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCOCCOCCNS(=O)(=O)NC(=O)OCCN=[N+]=[N-]
InChIInChI=1S/C16H31N5O9S/c1-16(2,3)30-14(22)4-7-26-10-12-28-13-11-27-8-6-19-31(24,25)20-15(23)29-9-5-18-21-17/h19H,4-13H2,1-3H3,(H,20,23)
InChIKeyKWNKUBHSOVCILB-UHFFFAOYSA-N
MW469.52 g/mol
LogP0.64
Rot. Bonds17

About tert-butyl 3-[2-[2-[2-(2-azidoethoxycarbonylsulfamoylamino)ethoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-(2-azidoethoxycarbonylsulfamoylamino)ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 155320479) has the molecular formula C16H31N5O9S and a molecular weight of 469.52 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-(2-azidoethoxycarbonylsulfamoylamino)ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-[2-(2-azidoethoxycarbonylsulfamoylamino)ethoxy]ethoxy]ethoxy]propanoate
PubChem CID155320479
Molecular FormulaC16H31N5O9S
Molecular Weight469.52 g/mol
Exact Mass469.18
IUPAC Nametert-butyl 3-[2-[2-[2-(2-azidoethoxycarbonylsulfamoylamino)ethoxy]ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCOCCOCCNS(=O)(=O)NC(=O)OCCN=[N+]=[N-]
InChIInChI=1S/C16H31N5O9S/c1-16(2,3)30-14(22)4-7-26-10-12-28-13-11-27-8-6-19-31(24,25)20-15(23)29-9-5-18-21-17/h19H,4-13H2,1-3H3,(H,20,23)
InChIKeyKWNKUBHSOVCILB-UHFFFAOYSA-N
XLogP0.64
TPSA187.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 50.64
H-Bond Donors ≤ 52
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': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze tert-butyl 3-[2-[2-[2-(2-azidoethoxycarbonylsulfamoylamino)ethoxy]ethoxy]ethoxy]propanoate 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

tert-butyl 3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132133
tert-butyl 3-[2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 131709282
tert-butyl 3-[2-[3-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate
CID 172639391
tert-butyl 20-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate
CID 167312669
tert-butyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 170910731
tert-butyl N-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]carbamate
CID 134827749
tert-butyl N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]carbamate
CID 91809469
tert-butyl 3-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132148
tert-butyl 3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]ethoxy]propanoate
CID 159291987
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 162642491
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170917699
tert-butyl 3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 18374585

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[2-(2-azidoethoxycarbonylsulfamoylamino)ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[2-[2-(2-azidoethoxycarbonylsulfamoylamino)ethoxy]ethoxy]ethoxy]propanoate (CID 155320479) is tert-butyl 3-[2-[2-[2-(2-azidoethoxycarbonylsulfamoylamino)ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[2-[2-(2-azidoethoxycarbonylsulfamoylamino)ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[2-[2-(2-azidoethoxycarbonylsulfamoylamino)ethoxy]ethoxy]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCOCCOCCNS(=O)(=O)NC(=O)OCCN=[N+]=[N-].
What is the InChIKey of tert-butyl 3-[2-[2-[2-(2-azidoethoxycarbonylsulfamoylamino)ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is KWNKUBHSOVCILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O9S/c1-16(2,3)30-14(22)4-7-26-10-12-28-13-11-27-8-6-19-31(24,25)20-15(23)29-9-5-18-21-17/h19H,4-13H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl 3-[2-[2-[2-(2-azidoethoxycarbonylsulfamoylamino)ethoxy]ethoxy]ethoxy]propanoate?
tert-butyl 3-[2-[2-[2-(2-azidoethoxycarbonylsulfamoylamino)ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 469.52 g/mol, XLogP of 0.64, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-[2-(2-azidoethoxycarbonylsulfamoylamino)ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 155320479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).