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

C21H40N2O6 — CID 58480393

IUPACethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]hexanoate
SMILESCCOC(=O)CCCCCN(C)CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H40N2O6/c1-9-27-17(24)13-11-10-12-14-22(8)15-16-23(18(25)28-20(2,3)4)19(26)29-21(5,6)7/h9-16H2,1-8H3
InChIKeyVJVMWLNKEXQTJK-UHFFFAOYSA-N
MW416.56 g/mol
LogP4.21
Rot. Bonds10

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

ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]hexanoate (PubChem CID 58480393) has the molecular formula C21H40N2O6 and a molecular weight of 416.56 g/mol. Its IUPAC name is ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]hexanoate.

Molecular Properties

Compound Nameethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]hexanoate
PubChem CID58480393
Molecular FormulaC21H40N2O6
Molecular Weight416.56 g/mol
Exact Mass416.29
IUPAC Nameethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]hexanoate
SMILESCCOC(=O)CCCCCN(C)CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H40N2O6/c1-9-27-17(24)13-11-10-12-14-22(8)15-16-23(18(25)28-20(2,3)4)19(26)29-21(5,6)7/h9-16H2,1-8H3
InChIKeyVJVMWLNKEXQTJK-UHFFFAOYSA-N
XLogP4.21
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.21
H-Bond Donors ≤ 50
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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Related Compounds

Tri-t-butyl 10-(6-ethoxy-6-oxohexyl)-1,4,7,10-tetraazacyclododecane-1,4,7-tricarboxylate
CID 129852387
N-BOC-N,N-Bis-(5-Methoxycarbonylpentyl)amine
CID 21932553
Tert-butyl 4-(6-ethoxy-6-oxohexyl)piperazine-1-carboxylate
CID 23034006
n-Boc-n,n-bis-(n',n'-bis(5-methoxycarbonylpentyl)-5-carbamyl pentyl)amine
CID 53962169
Tert-butyl 6-[2-aminoethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]hexanoate
CID 57264736
Ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-carbonochloridoylamino]hexanoate
CID 58480300
Ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]hexanoate
CID 58480381
Tert-butyl 6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoate
CID 59523308
Tert-butyl-[2-[methyl-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]ethyl]carbamic acid
CID 87524792
Methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 87765920
Ethyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 87871217
ethyl (5R)-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 89357541

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]hexanoate?
The IUPAC name of ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]hexanoate (CID 58480393) is ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]hexanoate.
What is the SMILES notation for ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]hexanoate?
The canonical SMILES for ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]hexanoate is CCOC(=O)CCCCCN(C)CCN(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]ethyl-methylamino]hexanoate?
The InChIKey is VJVMWLNKEXQTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O6/c1-9-27-17(24)13-11-10-12-14-22(8)15-16-23(18(25)28-20(2,3)4)19(26)29-21(5,6)7/h9-16H2,1-8H3.
What are the key properties of ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]hexanoate?
ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]hexanoate has a molecular weight of 416.56 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 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]ethyl-methylamino]hexanoate is sourced from PubChem (CID 58480393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).