(2R,3S)-butane-1,2,3,4-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine)

C28H26N4O8 — CID 139076929

IUPAC(2R,3S)-butane-1,2,3,4-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine)
SMILESO=C(O)CC(C(=O)O)[C@H](CC(=O)O)C(=O)O.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C10H8N2.C8H10O8/c2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h2*1-8H;3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/t;;3-,4?/m..0/s1
InChIKeyOMXFEMZFXLRIEC-FYINNLEQSA-N
MW546.54 g/mol
LogP3.62
Rot. Bonds9

About (2R,3S)-butane-1,2,3,4-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine)

(2R,3S)-butane-1,2,3,4-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine) (PubChem CID 139076929) has the molecular formula C28H26N4O8 and a molecular weight of 546.54 g/mol. Its IUPAC name is (2R,3S)-butane-1,2,3,4-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine).

Molecular Properties

Compound Name(2R,3S)-butane-1,2,3,4-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine)
PubChem CID139076929
Molecular FormulaC28H26N4O8
Molecular Weight546.54 g/mol
Exact Mass546.18
IUPAC Name(2R,3S)-butane-1,2,3,4-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine)
SMILESO=C(O)CC(C(=O)O)[C@H](CC(=O)O)C(=O)O.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C10H8N2.C8H10O8/c2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h2*1-8H;3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/t;;3-,4?/m..0/s1
InChIKeyOMXFEMZFXLRIEC-FYINNLEQSA-N
XLogP3.62
TPSA200.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.54
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-butane-1,2,3,4-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine)?
The IUPAC name of (2R,3S)-butane-1,2,3,4-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine) (CID 139076929) is (2R,3S)-butane-1,2,3,4-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine).
What is the SMILES notation for (2R,3S)-butane-1,2,3,4-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine)?
The canonical SMILES for (2R,3S)-butane-1,2,3,4-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine) is O=C(O)CC(C(=O)O)[C@H](CC(=O)O)C(=O)O.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of (2R,3S)-butane-1,2,3,4-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine)?
The InChIKey is OMXFEMZFXLRIEC-FYINNLEQSA-N. The full InChI is InChI=1S/2C10H8N2.C8H10O8/c2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h2*1-8H;3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/t;;3-,4?/m..0/s1.
What are the key properties of (2R,3S)-butane-1,2,3,4-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine)?
(2R,3S)-butane-1,2,3,4-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine) has a molecular weight of 546.54 g/mol, XLogP of 3.62, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-butane-1,2,3,4-tetracarboxylic acid;bis(4-pyridin-4-ylpyridine) is sourced from PubChem (CID 139076929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).