(2,5-dihydroxypyrrol-1-yl) 2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C20H33N3O8 — CID 54563120

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCCN(CCN(CC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33N3O8/c1-8-21(17(27)29-19(2,3)4)11-12-22(18(28)30-20(5,6)7)13-16(26)31-23-14(24)9-10-15(23)25/h9-10,24-25H,8,11-13H2,1-7H3
InChIKeyZRXUHEKVRDWDLR-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.35
Rot. Bonds7

About (2,5-dihydroxypyrrol-1-yl) 2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

(2,5-dihydroxypyrrol-1-yl) 2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 54563120) has the molecular formula C20H33N3O8 and a molecular weight of 443.50 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID54563120
Molecular FormulaC20H33N3O8
Molecular Weight443.50 g/mol
Exact Mass443.23
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCCN(CCN(CC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33N3O8/c1-8-21(17(27)29-19(2,3)4)11-12-22(18(28)30-20(5,6)7)13-16(26)31-23-14(24)9-10-15(23)25/h9-10,24-25H,8,11-13H2,1-7H3
InChIKeyZRXUHEKVRDWDLR-UHFFFAOYSA-N
XLogP2.35
TPSA130.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-O-tert-butyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 91291927
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 53653351
(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]acetate
CID 53690615
1-O-(2,5-dihydroxypyrrol-1-yl) 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 53793902
(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 53808918
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
(2,5-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
tert-butyl N-[(2S)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]propan-2-yl]carbamate
CID 53964961

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 54563120) is (2,5-dihydroxypyrrol-1-yl) 2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is CCN(CCN(CC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is ZRXUHEKVRDWDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O8/c1-8-21(17(27)29-19(2,3)4)11-12-22(18(28)30-20(5,6)7)13-16(26)31-23-14(24)9-10-15(23)25/h9-10,24-25H,8,11-13H2,1-7H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
(2,5-dihydroxypyrrol-1-yl) 2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 443.50 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 54563120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).