(2S)-2,4-dihydroxy-4-oxobutanoate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine

C16H16N2O5 — CID 139063650

IUPAC(2S)-2,4-dihydroxy-4-oxobutanoate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine
SMILESC(=C/c1cc[nH+]cc1)\c1ccncc1.O=C(O)C[C@H](O)C(=O)[O-]
InChIInChI=1S/C12H10N2.C4H6O5/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;5-2(4(8)9)1-3(6)7/h1-10H;2,5H,1H2,(H,6,7)(H,8,9)/b2-1+;/t;2-/m.0/s1
InChIKeyXSBPREYTTZQWGX-DXYBBOSGSA-N
MW316.31 g/mol
LogP-0.36
Rot. Bonds5

About (2S)-2,4-dihydroxy-4-oxobutanoate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine

(2S)-2,4-dihydroxy-4-oxobutanoate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine (PubChem CID 139063650) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is (2S)-2,4-dihydroxy-4-oxobutanoate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine.

Molecular Properties

Compound Name(2S)-2,4-dihydroxy-4-oxobutanoate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine
PubChem CID139063650
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name(2S)-2,4-dihydroxy-4-oxobutanoate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine
SMILESC(=C/c1cc[nH+]cc1)\c1ccncc1.O=C(O)C[C@H](O)C(=O)[O-]
InChIInChI=1S/C12H10N2.C4H6O5/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;5-2(4(8)9)1-3(6)7/h1-10H;2,5H,1H2,(H,6,7)(H,8,9)/b2-1+;/t;2-/m.0/s1
InChIKeyXSBPREYTTZQWGX-DXYBBOSGSA-N
XLogP-0.36
TPSA124.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2,4-dihydroxy-4-oxobutanoate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dihydroxy-4-oxobutanoate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine?
The IUPAC name of (2S)-2,4-dihydroxy-4-oxobutanoate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine (CID 139063650) is (2S)-2,4-dihydroxy-4-oxobutanoate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine.
What is the SMILES notation for (2S)-2,4-dihydroxy-4-oxobutanoate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine?
The canonical SMILES for (2S)-2,4-dihydroxy-4-oxobutanoate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine is C(=C/c1cc[nH+]cc1)\c1ccncc1.O=C(O)C[C@H](O)C(=O)[O-].
What is the InChIKey of (2S)-2,4-dihydroxy-4-oxobutanoate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine?
The InChIKey is XSBPREYTTZQWGX-DXYBBOSGSA-N. The full InChI is InChI=1S/C12H10N2.C4H6O5/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;5-2(4(8)9)1-3(6)7/h1-10H;2,5H,1H2,(H,6,7)(H,8,9)/b2-1+;/t;2-/m.0/s1.
What are the key properties of (2S)-2,4-dihydroxy-4-oxobutanoate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine?
(2S)-2,4-dihydroxy-4-oxobutanoate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine has a molecular weight of 316.31 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dihydroxy-4-oxobutanoate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine is sourced from PubChem (CID 139063650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).