1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]butanedioate

C20H39N3O6 — CID 22412439

IUPAC1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]butanedioate
SMILESCCOC(=O)CC(NCCNCCNCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H39N3O6/c1-8-27-16(24)13-15(18(26)29-20(5,6)7)23-12-11-21-9-10-22-14-17(25)28-19(2,3)4/h15,21-23H,8-14H2,1-7H3
InChIKeyXXIMPMOIZGTLAO-UHFFFAOYSA-N
MW417.55 g/mol
LogP0.76
Rot. Bonds13

About 1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]butanedioate

1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]butanedioate (PubChem CID 22412439) has the molecular formula C20H39N3O6 and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]butanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]butanedioate
PubChem CID22412439
Molecular FormulaC20H39N3O6
Molecular Weight417.55 g/mol
Exact Mass417.28
IUPAC Name1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]butanedioate
SMILESCCOC(=O)CC(NCCNCCNCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H39N3O6/c1-8-27-16(24)13-15(18(26)29-20(5,6)7)23-12-11-21-9-10-22-14-17(25)28-19(2,3)4/h15,21-23H,8-14H2,1-7H3
InChIKeyXXIMPMOIZGTLAO-UHFFFAOYSA-N
XLogP0.76
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]butanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]butanedioate (CID 22412439) is 1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]butanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]butanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]butanedioate is CCOC(=O)CC(NCCNCCNCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]butanedioate?
The InChIKey is XXIMPMOIZGTLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O6/c1-8-27-16(24)13-15(18(26)29-20(5,6)7)23-12-11-21-9-10-22-14-17(25)28-19(2,3)4/h15,21-23H,8-14H2,1-7H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]butanedioate?
1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]butanedioate has a molecular weight of 417.55 g/mol, XLogP of 0.76, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]butanedioate is sourced from PubChem (CID 22412439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).