2,2,3,3-tetrakis(2,3,5-trihydroxypyrrol-1-yl)propanoic acid

C19H18N4O14 — CID 91229191

IUPAC2,2,3,3-tetrakis(2,3,5-trihydroxypyrrol-1-yl)propanoic acid
SMILESO=C(O)C(C(n1c(O)cc(O)c1O)n1c(O)cc(O)c1O)(n1c(O)cc(O)c1O)n1c(O)cc(O)c1O
InChIInChI=1S/C19H18N4O14/c24-5-1-9(28)20(13(5)32)17(21-10(29)2-6(25)14(21)33)19(18(36)37,22-11(30)3-7(26)15(22)34)23-12(31)4-8(27)16(23)35/h1-4,17,24-35H,(H,36,37)
InChIKeyQPZDJCJYKVZOBT-UHFFFAOYSA-N
MW526.37 g/mol
LogP-0.61
Rot. Bonds6

About 2,2,3,3-tetrakis(2,3,5-trihydroxypyrrol-1-yl)propanoic acid

2,2,3,3-tetrakis(2,3,5-trihydroxypyrrol-1-yl)propanoic acid (PubChem CID 91229191) has the molecular formula C19H18N4O14 and a molecular weight of 526.37 g/mol. Its IUPAC name is 2,2,3,3-tetrakis(2,3,5-trihydroxypyrrol-1-yl)propanoic acid.

Molecular Properties

Compound Name2,2,3,3-tetrakis(2,3,5-trihydroxypyrrol-1-yl)propanoic acid
PubChem CID91229191
Molecular FormulaC19H18N4O14
Molecular Weight526.37 g/mol
Exact Mass526.08
IUPAC Name2,2,3,3-tetrakis(2,3,5-trihydroxypyrrol-1-yl)propanoic acid
SMILESO=C(O)C(C(n1c(O)cc(O)c1O)n1c(O)cc(O)c1O)(n1c(O)cc(O)c1O)n1c(O)cc(O)c1O
InChIInChI=1S/C19H18N4O14/c24-5-1-9(28)20(13(5)32)17(21-10(29)2-6(25)14(21)33)19(18(36)37,22-11(30)3-7(26)15(22)34)23-12(31)4-8(27)16(23)35/h1-4,17,24-35H,(H,36,37)
InChIKeyQPZDJCJYKVZOBT-UHFFFAOYSA-N
XLogP-0.61
TPSA299.78 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500526.37
LogP ≤ 5-0.61
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

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Related Compounds

1-[2-[Bis[2-(2,3,5-trihydroxypyrrol-1-yl)ethyl]amino]ethyl]pyrrole-2,3,5-triol
CID 53736597
2,2,3,3-Tetrakis(2,5-dihydroxypyrrol-1-yl)butanedioic acid
CID 91431392

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrakis(2,3,5-trihydroxypyrrol-1-yl)propanoic acid?
The IUPAC name of 2,2,3,3-tetrakis(2,3,5-trihydroxypyrrol-1-yl)propanoic acid (CID 91229191) is 2,2,3,3-tetrakis(2,3,5-trihydroxypyrrol-1-yl)propanoic acid.
What is the SMILES notation for 2,2,3,3-tetrakis(2,3,5-trihydroxypyrrol-1-yl)propanoic acid?
The canonical SMILES for 2,2,3,3-tetrakis(2,3,5-trihydroxypyrrol-1-yl)propanoic acid is O=C(O)C(C(n1c(O)cc(O)c1O)n1c(O)cc(O)c1O)(n1c(O)cc(O)c1O)n1c(O)cc(O)c1O.
What is the InChIKey of 2,2,3,3-tetrakis(2,3,5-trihydroxypyrrol-1-yl)propanoic acid?
The InChIKey is QPZDJCJYKVZOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O14/c24-5-1-9(28)20(13(5)32)17(21-10(29)2-6(25)14(21)33)19(18(36)37,22-11(30)3-7(26)15(22)34)23-12(31)4-8(27)16(23)35/h1-4,17,24-35H,(H,36,37).
What are the key properties of 2,2,3,3-tetrakis(2,3,5-trihydroxypyrrol-1-yl)propanoic acid?
2,2,3,3-tetrakis(2,3,5-trihydroxypyrrol-1-yl)propanoic acid has a molecular weight of 526.37 g/mol, XLogP of -0.61, 6 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrakis(2,3,5-trihydroxypyrrol-1-yl)propanoic acid is sourced from PubChem (CID 91229191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).