tert-butyl 2-hydroxy-2-[2-(methylideneamino)ethylamino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate;ethane

C20H41N3O5 — CID 54566828

IUPACtert-butyl 2-hydroxy-2-[2-(methylideneamino)ethylamino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate;ethane
SMILESC=NCCNC(O)(CCCNCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CC
InChIInChI=1S/C18H35N3O5.C2H6/c1-16(2,3)25-14(22)13-20-10-8-9-18(24,21-12-11-19-7)15(23)26-17(4,5)6;1-2/h20-21,24H,7-13H2,1-6H3;1-2H3
InChIKeyZUKPVGOSZLUAIZ-UHFFFAOYSA-N
MW403.56 g/mol
LogP2.04
Rot. Bonds11

About tert-butyl 2-hydroxy-2-[2-(methylideneamino)ethylamino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate;ethane

tert-butyl 2-hydroxy-2-[2-(methylideneamino)ethylamino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate;ethane (PubChem CID 54566828) has the molecular formula C20H41N3O5 and a molecular weight of 403.56 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-2-[2-(methylideneamino)ethylamino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate;ethane.

Molecular Properties

Compound Nametert-butyl 2-hydroxy-2-[2-(methylideneamino)ethylamino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate;ethane
PubChem CID54566828
Molecular FormulaC20H41N3O5
Molecular Weight403.56 g/mol
Exact Mass403.30
IUPAC Nametert-butyl 2-hydroxy-2-[2-(methylideneamino)ethylamino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate;ethane
SMILESC=NCCNC(O)(CCCNCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CC
InChIInChI=1S/C18H35N3O5.C2H6/c1-16(2,3)25-14(22)13-20-10-8-9-18(24,21-12-11-19-7)15(23)26-17(4,5)6;1-2/h20-21,24H,7-13H2,1-6H3;1-2H3
InChIKeyZUKPVGOSZLUAIZ-UHFFFAOYSA-N
XLogP2.04
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.56
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(4,4,4-trifluorobutylamino)acetate
CID 58330495
tert-butyl 2-(3-bromopropylamino)acetate
CID 87746649
tert-butyl 2-(pent-4-enylamino)acetate
CID 86171439
tert-butyl 2-[(4-amino-4-oxobutyl)amino]acetate
CID 60864302
methyl 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 54383502
tert-butyl 2-(octylamino)acetate
CID 78913453
tert-butyl 2-[2-(methylamino)ethylamino]acetate
CID 59921864
tert-butyl 2-(2-cyclohexylethylamino)acetate
CID 60920745
tert-butyl 2-(3-methylbutylamino)acetate
CID 15481673
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]acetate
CID 123437177
tert-butyl 2-(methylamino)acetate;ethane
CID 143004820
tert-butyl 2-[3-[benzyl(methyl)amino]propylamino]acetate
CID 60680973

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroxy-2-[2-(methylideneamino)ethylamino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate;ethane?
The IUPAC name of tert-butyl 2-hydroxy-2-[2-(methylideneamino)ethylamino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate;ethane (CID 54566828) is tert-butyl 2-hydroxy-2-[2-(methylideneamino)ethylamino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate;ethane.
What is the SMILES notation for tert-butyl 2-hydroxy-2-[2-(methylideneamino)ethylamino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate;ethane?
The canonical SMILES for tert-butyl 2-hydroxy-2-[2-(methylideneamino)ethylamino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate;ethane is C=NCCNC(O)(CCCNCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CC.
What is the InChIKey of tert-butyl 2-hydroxy-2-[2-(methylideneamino)ethylamino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate;ethane?
The InChIKey is ZUKPVGOSZLUAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O5.C2H6/c1-16(2,3)25-14(22)13-20-10-8-9-18(24,21-12-11-19-7)15(23)26-17(4,5)6;1-2/h20-21,24H,7-13H2,1-6H3;1-2H3.
What are the key properties of tert-butyl 2-hydroxy-2-[2-(methylideneamino)ethylamino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate;ethane?
tert-butyl 2-hydroxy-2-[2-(methylideneamino)ethylamino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate;ethane has a molecular weight of 403.56 g/mol, XLogP of 2.04, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hydroxy-2-[2-(methylideneamino)ethylamino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate;ethane is sourced from PubChem (CID 54566828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).