1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C18H28N2O8 — CID 91443259

IUPAC1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(C)(C)OC(=O)NC(CCC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O8/c1-17(2,3)26-15(24)11(19-16(25)27-18(4,5)6)7-10-14(23)28-20-12(21)8-9-13(20)22/h8-9,11,21-22H,7,10H2,1-6H3,(H,19,25)
InChIKeyKYHHFFYHNWGUBU-UHFFFAOYSA-N
MW400.43 g/mol
LogP1.87
Rot. Bonds6

About 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 91443259) has the molecular formula C18H28N2O8 and a molecular weight of 400.43 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID91443259
Molecular FormulaC18H28N2O8
Molecular Weight400.43 g/mol
Exact Mass400.18
IUPAC Name1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(C)(C)OC(=O)NC(CCC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O8/c1-17(2,3)26-15(24)11(19-16(25)27-18(4,5)6)7-10-14(23)28-20-12(21)8-9-13(20)22/h8-9,11,21-22H,7,10H2,1-6H3,(H,19,25)
InChIKeyKYHHFFYHNWGUBU-UHFFFAOYSA-N
XLogP1.87
TPSA136.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54565824
(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
(2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-methylpentanoate
CID 53696439
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoate
CID 53772197
1-O-(2,5-dihydroxypyrrol-1-yl) 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 53793902
(2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53795865
(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 53808918
(2,5-Dihydroxypyrrol-1-yl) 2-(prop-2-enoylamino)hexanoate
CID 53829520
(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) (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 53954343
(2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoic acid
CID 53960483

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 91443259) is 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is CC(C)(C)OC(=O)NC(CCC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is KYHHFFYHNWGUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O8/c1-17(2,3)26-15(24)11(19-16(25)27-18(4,5)6)7-10-14(23)28-20-12(21)8-9-13(20)22/h8-9,11,21-22H,7,10H2,1-6H3,(H,19,25).
What are the key properties of 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 400.43 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 91443259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).