tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[methyl(prop-2-ynyl)amino]ethyl]amino]ethylamino]acetate

C20H37N3O4 — CID 145080952

IUPACtert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[methyl(prop-2-ynyl)amino]ethyl]amino]ethylamino]acetate
SMILESC#CCN(C)CCN(CCNCC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C20H37N3O4/c1-9-11-22(8)13-14-23(16-18(25)27-20(5,6)7)12-10-21-15-17(24)26-19(2,3)4/h1,21H,10-16H2,2-8H3
InChIKeyUIMSPWZRHPDMEP-UHFFFAOYSA-N
MW383.53 g/mol
LogP1.13
Rot. Bonds11

About tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[methyl(prop-2-ynyl)amino]ethyl]amino]ethylamino]acetate

tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[methyl(prop-2-ynyl)amino]ethyl]amino]ethylamino]acetate (PubChem CID 145080952) has the molecular formula C20H37N3O4 and a molecular weight of 383.53 g/mol. Its IUPAC name is tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[methyl(prop-2-ynyl)amino]ethyl]amino]ethylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[methyl(prop-2-ynyl)amino]ethyl]amino]ethylamino]acetate
PubChem CID145080952
Molecular FormulaC20H37N3O4
Molecular Weight383.53 g/mol
Exact Mass383.28
IUPAC Nametert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[methyl(prop-2-ynyl)amino]ethyl]amino]ethylamino]acetate
SMILESC#CCN(C)CCN(CCNCC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C20H37N3O4/c1-9-11-22(8)13-14-23(16-18(25)27-20(5,6)7)12-10-21-15-17(24)26-19(2,3)4/h1,21H,10-16H2,2-8H3
InChIKeyUIMSPWZRHPDMEP-UHFFFAOYSA-N
XLogP1.13
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[methyl(prop-2-ynyl)amino]ethyl]amino]ethylamino]acetate with MolForge

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Related Compounds

tert-butyl 2-[2-[(2-ethoxy-2-oxoethyl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethylamino]acetate
CID 139519561
tert-butyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-oxo-2-(propylamino)ethyl]amino]ethylamino]acetate
CID 170059250
tert-butyl 2-[2-[methyl(propan-2-yl)amino]ethylamino]acetate
CID 62641218
tert-butyl 2-[methyl-[2-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethyl]amino]acetate;molecular hydrogen
CID 145159668
tert-butyl 2-(4-methylphenyl)-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate
CID 170211429
tert-butyl 2-[2-[cyclopropyl(methyl)amino]ethylamino]acetate
CID 62977597
tert-butyl 2-[2-[cyclopentyl(methyl)amino]ethylamino]acetate
CID 63318559
tert-butyl 2-(3-bromopropylamino)acetate
CID 87746649
tert-butyl 2-[ethyl-[2-(methylamino)ethyl]amino]acetate
CID 123348622
tert-butyl 2-[2-(methylamino)ethylamino]acetate
CID 59921864
tert-butyl 2-(2,2-dimethylhydrazinyl)acetate
CID 20684895
tert-butyl 2-(methylamino)acetate;ethane
CID 143004820

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[methyl(prop-2-ynyl)amino]ethyl]amino]ethylamino]acetate?
The IUPAC name of tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[methyl(prop-2-ynyl)amino]ethyl]amino]ethylamino]acetate (CID 145080952) is tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[methyl(prop-2-ynyl)amino]ethyl]amino]ethylamino]acetate.
What is the SMILES notation for tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[methyl(prop-2-ynyl)amino]ethyl]amino]ethylamino]acetate?
The canonical SMILES for tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[methyl(prop-2-ynyl)amino]ethyl]amino]ethylamino]acetate is C#CCN(C)CCN(CCNCC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[methyl(prop-2-ynyl)amino]ethyl]amino]ethylamino]acetate?
The InChIKey is UIMSPWZRHPDMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O4/c1-9-11-22(8)13-14-23(16-18(25)27-20(5,6)7)12-10-21-15-17(24)26-19(2,3)4/h1,21H,10-16H2,2-8H3.
What are the key properties of tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[methyl(prop-2-ynyl)amino]ethyl]amino]ethylamino]acetate?
tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[methyl(prop-2-ynyl)amino]ethyl]amino]ethylamino]acetate has a molecular weight of 383.53 g/mol, XLogP of 1.13, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[methyl(prop-2-ynyl)amino]ethyl]amino]ethylamino]acetate is sourced from PubChem (CID 145080952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).