(2S,4E)-4-[2-[(1R)-4-amino-1-carboxy-4-oxobutyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

C14H17N3O7 — CID 162976268

IUPAC(2S,4E)-4-[2-[(1R)-4-amino-1-carboxy-4-oxobutyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
SMILESNC(=O)CC[C@@H](/N=C/C=C1/C=C(C(=O)O)N[C@H](C(=O)O)C1)C(=O)O
InChIInChI=1S/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h3-5,8,10,17H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/b7-3-,16-4+/t8-,10+/m1/s1
InChIKeyPDBJJFJKNSKTSW-TXMCMUPKSA-N
MW339.30 g/mol
LogP-0.88
Rot. Bonds8

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

(2S,4E)-4-[2-[(1R)-4-amino-1-carboxy-4-oxobutyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid (PubChem CID 162976268) has the molecular formula C14H17N3O7 and a molecular weight of 339.30 g/mol. Its IUPAC name is (2S,4E)-4-[2-[(1R)-4-amino-1-carboxy-4-oxobutyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4E)-4-[2-[(1R)-4-amino-1-carboxy-4-oxobutyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
PubChem CID162976268
Molecular FormulaC14H17N3O7
Molecular Weight339.30 g/mol
Exact Mass339.11
IUPAC Name(2S,4E)-4-[2-[(1R)-4-amino-1-carboxy-4-oxobutyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
SMILESNC(=O)CC[C@@H](/N=C/C=C1/C=C(C(=O)O)N[C@H](C(=O)O)C1)C(=O)O
InChIInChI=1S/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h3-5,8,10,17H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/b7-3-,16-4+/t8-,10+/m1/s1
InChIKeyPDBJJFJKNSKTSW-TXMCMUPKSA-N
XLogP-0.88
TPSA179.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 5-0.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[(1R)-4-amino-1-carboxy-4-oxobutyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid?
The IUPAC name of (2S,4E)-4-[2-[(1R)-4-amino-1-carboxy-4-oxobutyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid (CID 162976268) is (2S,4E)-4-[2-[(1R)-4-amino-1-carboxy-4-oxobutyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid.
What is the SMILES notation for (2S,4E)-4-[2-[(1R)-4-amino-1-carboxy-4-oxobutyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid?
The canonical SMILES for (2S,4E)-4-[2-[(1R)-4-amino-1-carboxy-4-oxobutyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid is NC(=O)CC[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-[(1R)-4-amino-1-carboxy-4-oxobutyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid?
The InChIKey is PDBJJFJKNSKTSW-TXMCMUPKSA-N. The full InChI is InChI=1S/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h3-5,8,10,17H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/b7-3-,16-4+/t8-,10+/m1/s1.
What are the key properties of (2S,4E)-4-[2-[(1R)-4-amino-1-carboxy-4-oxobutyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid?
(2S,4E)-4-[2-[(1R)-4-amino-1-carboxy-4-oxobutyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid has a molecular weight of 339.30 g/mol, XLogP of -0.88, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4E)-4-[2-[(1R)-4-amino-1-carboxy-4-oxobutyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid is sourced from PubChem (CID 162976268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).