(2S,4E)-4-[2-[(1S)-1-carboxyethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

C12H14N2O6 — CID 136763071

IUPAC(2S,4E)-4-[2-[(1S)-1-carboxyethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
SMILESC[C@H](/N=C/C=C1/C=C(C(=O)O)N[C@H](C(=O)O)C1)C(=O)O
InChIInChI=1S/C12H14N2O6/c1-6(10(15)16)13-3-2-7-4-8(11(17)18)14-9(5-7)12(19)20/h2-4,6,9,14H,5H2,1H3,(H,15,16)(H,17,18)(H,19,20)/b7-2-,13-3+/t6-,9-/m0/s1
InChIKeyXZPOAQOHKACLJQ-YXQQZSMXSA-N
MW282.25 g/mol
LogP-0.13
Rot. Bonds5

About (2S,4E)-4-[2-[(1S)-1-carboxyethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

(2S,4E)-4-[2-[(1S)-1-carboxyethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid (PubChem CID 136763071) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is (2S,4E)-4-[2-[(1S)-1-carboxyethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4E)-4-[2-[(1S)-1-carboxyethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
PubChem CID136763071
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name(2S,4E)-4-[2-[(1S)-1-carboxyethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
SMILESC[C@H](/N=C/C=C1/C=C(C(=O)O)N[C@H](C(=O)O)C1)C(=O)O
InChIInChI=1S/C12H14N2O6/c1-6(10(15)16)13-3-2-7-4-8(11(17)18)14-9(5-7)12(19)20/h2-4,6,9,14H,5H2,1H3,(H,15,16)(H,17,18)(H,19,20)/b7-2-,13-3+/t6-,9-/m0/s1
InChIKeyXZPOAQOHKACLJQ-YXQQZSMXSA-N
XLogP-0.13
TPSA136.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4E)-4-[2-[(1S)-1-carboxyethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid?
The IUPAC name of (2S,4E)-4-[2-[(1S)-1-carboxyethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid (CID 136763071) is (2S,4E)-4-[2-[(1S)-1-carboxyethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid.
What is the SMILES notation for (2S,4E)-4-[2-[(1S)-1-carboxyethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid?
The canonical SMILES for (2S,4E)-4-[2-[(1S)-1-carboxyethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid is C[C@H](/N=C/C=C1/C=C(C(=O)O)N[C@H](C(=O)O)C1)C(=O)O.
What is the InChIKey of (2S,4E)-4-[2-[(1S)-1-carboxyethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid?
The InChIKey is XZPOAQOHKACLJQ-YXQQZSMXSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-6(10(15)16)13-3-2-7-4-8(11(17)18)14-9(5-7)12(19)20/h2-4,6,9,14H,5H2,1H3,(H,15,16)(H,17,18)(H,19,20)/b7-2-,13-3+/t6-,9-/m0/s1.
What are the key properties of (2S,4E)-4-[2-[(1S)-1-carboxyethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid?
(2S,4E)-4-[2-[(1S)-1-carboxyethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid has a molecular weight of 282.25 g/mol, XLogP of -0.13, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4E)-4-[2-[(1S)-1-carboxyethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid is sourced from PubChem (CID 136763071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).