1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(3-methoxypropanoylamino)pentanedioate

C17H26N2O8 — CID 91122613

IUPAC1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(3-methoxypropanoylamino)pentanedioate
SMILESCOCCC(=O)NC(CCC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O8/c1-17(2,3)26-16(24)11(18-12(20)9-10-25-4)5-8-15(23)27-19-13(21)6-7-14(19)22/h6-7,11,21-22H,5,8-10H2,1-4H3,(H,18,20)
InChIKeyURMBNABLJLPQCS-UHFFFAOYSA-N
MW386.40 g/mol
LogP0.50
Rot. Bonds9

About 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(3-methoxypropanoylamino)pentanedioate

1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(3-methoxypropanoylamino)pentanedioate (PubChem CID 91122613) has the molecular formula C17H26N2O8 and a molecular weight of 386.40 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(3-methoxypropanoylamino)pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(3-methoxypropanoylamino)pentanedioate
PubChem CID91122613
Molecular FormulaC17H26N2O8
Molecular Weight386.40 g/mol
Exact Mass386.17
IUPAC Name1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(3-methoxypropanoylamino)pentanedioate
SMILESCOCCC(=O)NC(CCC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O8/c1-17(2,3)26-16(24)11(18-12(20)9-10-25-4)5-8-15(23)27-19-13(21)6-7-14(19)22/h6-7,11,21-22H,5,8-10H2,1-4H3,(H,18,20)
InChIKeyURMBNABLJLPQCS-UHFFFAOYSA-N
XLogP0.50
TPSA136.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 50.50
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
17-[[(2S)-1-(2,5-dihydroxypyrrol-1-yl)oxy-1-oxopropan-2-yl]carbamoyl]pentatriacontan-18-yl octadecanoate
CID 53735171
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-[[(3S)-3-acetyloxy-7-(diaminomethylideneamino)heptanoyl]amino]acetate
CID 53916862
(2,5-dihydroxypyrrol-1-yl) (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 53954343
(2,5-dihydroxypyrrol-1-yl) (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53987788
(2,5-dihydroxypyrrol-1-yl) (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53991653

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(3-methoxypropanoylamino)pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(3-methoxypropanoylamino)pentanedioate (CID 91122613) is 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(3-methoxypropanoylamino)pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(3-methoxypropanoylamino)pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(3-methoxypropanoylamino)pentanedioate is COCCC(=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-(3-methoxypropanoylamino)pentanedioate?
The InChIKey is URMBNABLJLPQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O8/c1-17(2,3)26-16(24)11(18-12(20)9-10-25-4)5-8-15(23)27-19-13(21)6-7-14(19)22/h6-7,11,21-22H,5,8-10H2,1-4H3,(H,18,20).
What are the key properties of 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(3-methoxypropanoylamino)pentanedioate?
1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(3-methoxypropanoylamino)pentanedioate has a molecular weight of 386.40 g/mol, XLogP of 0.50, 9 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-(3-methoxypropanoylamino)pentanedioate is sourced from PubChem (CID 91122613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).