tert-butyl 6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoate

C18H36N2O4 — CID 59523308

IUPACtert-butyl 6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoate
SMILESCN(CCCCCC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H36N2O4/c1-17(2,3)23-15(21)11-9-8-10-13-20(7)14-12-19-16(22)24-18(4,5)6/h8-14H2,1-7H3,(H,19,22)
InChIKeyGUVXEKIBQZUDOX-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.35
Rot. Bonds9

About tert-butyl 6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoate

tert-butyl 6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoate (PubChem CID 59523308) has the molecular formula C18H36N2O4 and a molecular weight of 344.50 g/mol. Its IUPAC name is tert-butyl 6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoate.

Molecular Properties

Compound Nametert-butyl 6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoate
PubChem CID59523308
Molecular FormulaC18H36N2O4
Molecular Weight344.50 g/mol
Exact Mass344.27
IUPAC Nametert-butyl 6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoate
SMILESCN(CCCCCC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H36N2O4/c1-17(2,3)23-15(21)11-9-8-10-13-20(7)14-12-19-16(22)24-18(4,5)6/h8-14H2,1-7H3,(H,19,22)
InChIKeyGUVXEKIBQZUDOX-UHFFFAOYSA-N
XLogP3.35
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoate?
The IUPAC name of tert-butyl 6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoate (CID 59523308) is tert-butyl 6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoate.
What is the SMILES notation for tert-butyl 6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoate?
The canonical SMILES for tert-butyl 6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoate is CN(CCCCCC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoate?
The InChIKey is GUVXEKIBQZUDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O4/c1-17(2,3)23-15(21)11-9-8-10-13-20(7)14-12-19-16(22)24-18(4,5)6/h8-14H2,1-7H3,(H,19,22).
What are the key properties of tert-butyl 6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoate?
tert-butyl 6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoate has a molecular weight of 344.50 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoate is sourced from PubChem (CID 59523308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).