(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoate

C16H26N2O8 — CID 90824032

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)NCCOCCOCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C16H26N2O8/c1-16(2,3)25-15(22)17-7-9-24-11-10-23-8-6-14(21)26-18-12(19)4-5-13(18)20/h4-5,19-20H,6-11H2,1-3H3,(H,17,22)
InChIKeyKKTXRAQZXFFSMW-UHFFFAOYSA-N
MW374.39 g/mol
LogP0.80
Rot. Bonds10

About (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoate

(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoate (PubChem CID 90824032) has the molecular formula C16H26N2O8 and a molecular weight of 374.39 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoate
PubChem CID90824032
Molecular FormulaC16H26N2O8
Molecular Weight374.39 g/mol
Exact Mass374.17
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)NCCOCCOCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C16H26N2O8/c1-16(2,3)25-15(22)17-7-9-24-11-10-23-8-6-14(21)26-18-12(19)4-5-13(18)20/h4-5,19-20H,6-11H2,1-3H3,(H,17,22)
InChIKeyKKTXRAQZXFFSMW-UHFFFAOYSA-N
XLogP0.80
TPSA128.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 50.80
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

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-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetate
CID 53809895
(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
tert-butyl N-[(2S)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]propan-2-yl]carbamate
CID 53964961
(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
(2,5-dihydroxypyrrol-1-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54025288
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54025289
(2,5-Dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 54109610

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoate (CID 90824032) is (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoate is CC(C)(C)OC(=O)NCCOCCOCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoate?
The InChIKey is KKTXRAQZXFFSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O8/c1-16(2,3)25-15(22)17-7-9-24-11-10-23-8-6-14(21)26-18-12(19)4-5-13(18)20/h4-5,19-20H,6-11H2,1-3H3,(H,17,22).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoate?
(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoate has a molecular weight of 374.39 g/mol, XLogP of 0.80, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 90824032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).