tert-butyl N-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate

C18H32N2O7 — CID 123612457

IUPACtert-butyl N-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate
SMILESC=C(C)C(=O)CCCOCCOCCNC(=O)CONC(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O7/c1-14(2)15(21)7-6-9-24-11-12-25-10-8-19-16(22)13-26-20-17(23)27-18(3,4)5/h1,6-13H2,2-5H3,(H,19,22)(H,20,23)
InChIKeyKMLZMEKAYUWABE-UHFFFAOYSA-N
MW388.46 g/mol
LogP1.52
Rot. Bonds14

About tert-butyl N-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate

tert-butyl N-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate (PubChem CID 123612457) has the molecular formula C18H32N2O7 and a molecular weight of 388.46 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate
PubChem CID123612457
Molecular FormulaC18H32N2O7
Molecular Weight388.46 g/mol
Exact Mass388.22
IUPAC Nametert-butyl N-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate
SMILESC=C(C)C(=O)CCCOCCOCCNC(=O)CONC(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O7/c1-14(2)15(21)7-6-9-24-11-12-25-10-8-19-16(22)13-26-20-17(23)27-18(3,4)5/h1,6-13H2,2-5H3,(H,19,22)(H,20,23)
InChIKeyKMLZMEKAYUWABE-UHFFFAOYSA-N
XLogP1.52
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate
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tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate
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methyl 2-[2-[2-[[2-[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetate
CID 146808524
tert-butyl N-[2-[2-[2-[2-[2-[3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate
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tert-butyl N-[2-(2-aminoethylamino)-2-oxoethoxy]carbamate
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tert-butyl N-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethyl]carbamate
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tert-butyl N-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethyl]carbamate
CID 87598465
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate (CID 123612457) is tert-butyl N-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate is C=C(C)C(=O)CCCOCCOCCNC(=O)CONC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate?
The InChIKey is KMLZMEKAYUWABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O7/c1-14(2)15(21)7-6-9-24-11-12-25-10-8-19-16(22)13-26-20-17(23)27-18(3,4)5/h1,6-13H2,2-5H3,(H,19,22)(H,20,23).
What are the key properties of tert-butyl N-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate?
tert-butyl N-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate has a molecular weight of 388.46 g/mol, XLogP of 1.52, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate is sourced from PubChem (CID 123612457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).