ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]hexanoate

C20H38N2O6 — CID 58480381

IUPACethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]hexanoate
SMILESCCOC(=O)CCCCCNCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H38N2O6/c1-8-26-16(23)12-10-9-11-13-21-14-15-22(17(24)27-19(2,3)4)18(25)28-20(5,6)7/h21H,8-15H2,1-7H3
InChIKeyMWFMIEPBYOERMG-UHFFFAOYSA-N
MW402.53 g/mol
LogP3.87
Rot. Bonds10

About ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]hexanoate

ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]hexanoate (PubChem CID 58480381) has the molecular formula C20H38N2O6 and a molecular weight of 402.53 g/mol. Its IUPAC name is ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]hexanoate.

Molecular Properties

Compound Nameethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]hexanoate
PubChem CID58480381
Molecular FormulaC20H38N2O6
Molecular Weight402.53 g/mol
Exact Mass402.27
IUPAC Nameethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]hexanoate
SMILESCCOC(=O)CCCCCNCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H38N2O6/c1-8-26-16(23)12-10-9-11-13-21-14-15-22(17(24)27-19(2,3)4)18(25)28-20(5,6)7/h21H,8-15H2,1-7H3
InChIKeyMWFMIEPBYOERMG-UHFFFAOYSA-N
XLogP3.87
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]hexanoate?
The IUPAC name of ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]hexanoate (CID 58480381) is ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]hexanoate.
What is the SMILES notation for ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]hexanoate?
The canonical SMILES for ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]hexanoate is CCOC(=O)CCCCCNCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]hexanoate?
The InChIKey is MWFMIEPBYOERMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O6/c1-8-26-16(23)12-10-9-11-13-21-14-15-22(17(24)27-19(2,3)4)18(25)28-20(5,6)7/h21H,8-15H2,1-7H3.
What are the key properties of ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]hexanoate?
ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]hexanoate has a molecular weight of 402.53 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]hexanoate is sourced from PubChem (CID 58480381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).