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

C19H30N2O8 — CID 90883571

IUPAC1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(3-propoxypropanoylamino)pentanedioate
SMILESCCCOCCC(=O)NC(CCC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O8/c1-5-11-27-12-10-14(22)20-13(18(26)28-19(2,3)4)6-9-17(25)29-21-15(23)7-8-16(21)24/h7-8,13,23-24H,5-6,9-12H2,1-4H3,(H,20,22)
InChIKeyUVSUFWYBQQUSPI-UHFFFAOYSA-N
MW414.46 g/mol
LogP1.28
Rot. Bonds11

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

1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(3-propoxypropanoylamino)pentanedioate (PubChem CID 90883571) has the molecular formula C19H30N2O8 and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(3-propoxypropanoylamino)pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(3-propoxypropanoylamino)pentanedioate
PubChem CID90883571
Molecular FormulaC19H30N2O8
Molecular Weight414.46 g/mol
Exact Mass414.20
IUPAC Name1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(3-propoxypropanoylamino)pentanedioate
SMILESCCCOCCC(=O)NC(CCC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O8/c1-5-11-27-12-10-14(22)20-13(18(26)28-19(2,3)4)6-9-17(25)29-21-15(23)7-8-16(21)24/h7-8,13,23-24H,5-6,9-12H2,1-4H3,(H,20,22)
InChIKeyUVSUFWYBQQUSPI-UHFFFAOYSA-N
XLogP1.28
TPSA136.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-5-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoate
CID 91099396
(2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octadec-9-enoylamino)hexanoate
CID 91131220
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-(octanoylamino)pentanedioate
CID 87094380
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(hexadecanoylamino)pentanedioate
CID 87093561
tert-butyl 6-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoate
CID 174249780
1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate
CID 91216455
4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
CID 10884038
tert-butyl 18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-[2-[2-[3-[2-[2-[3-(2-propoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;bis((2,5-dioxopyrrolidin-1-yl) 3-(2-propoxyethoxy)propanoate)
CID 167679269
(2S)-5-amino-5-oxo-2-(3-propoxypropanoylamino)pentanoic acid
CID 55104203
(2R)-5-amino-5-oxo-2-(3-propoxypropanoylamino)pentanoic acid
CID 107830090
(2,5-dihydroxypyrrol-1-yl) (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90813928
(2,5-dihydroxypyrrol-1-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 57250912

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(3-propoxypropanoylamino)pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(3-propoxypropanoylamino)pentanedioate (CID 90883571) is 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(3-propoxypropanoylamino)pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(3-propoxypropanoylamino)pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(3-propoxypropanoylamino)pentanedioate is CCCOCCC(=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-propoxypropanoylamino)pentanedioate?
The InChIKey is UVSUFWYBQQUSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O8/c1-5-11-27-12-10-14(22)20-13(18(26)28-19(2,3)4)6-9-17(25)29-21-15(23)7-8-16(21)24/h7-8,13,23-24H,5-6,9-12H2,1-4H3,(H,20,22).
What are the key properties of 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(3-propoxypropanoylamino)pentanedioate?
1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(3-propoxypropanoylamino)pentanedioate has a molecular weight of 414.46 g/mol, XLogP of 1.28, 11 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-propoxypropanoylamino)pentanedioate is sourced from PubChem (CID 90883571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).