tert-butyl 2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

C18H28N2O8 — CID 90794773

IUPACtert-butyl 2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CC(=O)On1c(O)ccc1O)CC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O8/c1-17(2,3)26-14(23)9-19(10-15(24)27-18(4,5)6)11-16(25)28-20-12(21)7-8-13(20)22/h7-8,21-22H,9-11H2,1-6H3
InChIKeyMMBIHHUIIMSLBI-UHFFFAOYSA-N
MW400.43 g/mol
LogP0.84
Rot. Bonds7

About tert-butyl 2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

tert-butyl 2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (PubChem CID 90794773) has the molecular formula C18H28N2O8 and a molecular weight of 400.43 g/mol. Its IUPAC name is tert-butyl 2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
PubChem CID90794773
Molecular FormulaC18H28N2O8
Molecular Weight400.43 g/mol
Exact Mass400.18
IUPAC Nametert-butyl 2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CC(=O)On1c(O)ccc1O)CC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O8/c1-17(2,3)26-14(23)9-19(10-15(24)27-18(4,5)6)11-16(25)28-20-12(21)7-8-13(20)22/h7-8,21-22H,9-11H2,1-6H3
InChIKeyMMBIHHUIIMSLBI-UHFFFAOYSA-N
XLogP0.84
TPSA127.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate with MolForge

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Related Compounds

[4-(2,5-Dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium
CID 90703472
2-(2,5-Dihydroxypyrrol-1-yl)acetic acid
CID 53683313
(2,5-Dihydroxypyrrol-1-yl) 2-aminoacetate
CID 53728945
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoate
CID 53772197
Tert-butyl 2-(2,5-dihydroxypyrrol-1-yl)acetate
CID 53877464
Ethyl 2-[2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 53899641
2-(2,5-Dihydroxypyrrol-1-yl)-2-methylpropanoic acid
CID 53922320
(2,5-Dihydroxypyrrol-1-yl) 2-acetamidoacetate
CID 53922588
(2,5-Dihydroxypyrrol-1-yl) 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]acetate
CID 53925778
(2,5-Dihydroxypyrrol-1-yl) 2-(2,5-dioxopyrrol-1-yl)acetate
CID 53951731
(2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoic acid
CID 53960483
(2,5-dihydroxypyrrol-1-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54025288

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (CID 90794773) is tert-butyl 2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is CC(C)(C)OC(=O)CN(CC(=O)On1c(O)ccc1O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The InChIKey is MMBIHHUIIMSLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O8/c1-17(2,3)26-14(23)9-19(10-15(24)27-18(4,5)6)11-16(25)28-20-12(21)7-8-13(20)22/h7-8,21-22H,9-11H2,1-6H3.
What are the key properties of tert-butyl 2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
tert-butyl 2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate has a molecular weight of 400.43 g/mol, XLogP of 0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 90794773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).