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

C14H18N2O7S — CID 165359490

IUPAC4-[2-[(1S)-1-carboxy-3-methylsulfinylpropyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
SMILESCS(=O)CC[C@H](/N=C/C=C1C=C(C(=O)O)NC(C(=O)O)C1)C(=O)O
InChIInChI=1S/C14H18N2O7S/c1-24(23)5-3-9(12(17)18)15-4-2-8-6-10(13(19)20)16-11(7-8)14(21)22/h2,4,6,9,11,16H,3,5,7H2,1H3,(H,17,18)(H,19,20)(H,21,22)/b8-2?,15-4+/t9-,11?,24?/m0/s1
InChIKeyKRWNKOCPQBHMPM-HOQVTISYSA-N
MW358.37 g/mol
LogP-0.38
Rot. Bonds8

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

4-[2-[(1S)-1-carboxy-3-methylsulfinylpropyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid (PubChem CID 165359490) has the molecular formula C14H18N2O7S and a molecular weight of 358.37 g/mol. Its IUPAC name is 4-[2-[(1S)-1-carboxy-3-methylsulfinylpropyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-[(1S)-1-carboxy-3-methylsulfinylpropyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
PubChem CID165359490
Molecular FormulaC14H18N2O7S
Molecular Weight358.37 g/mol
Exact Mass358.08
IUPAC Name4-[2-[(1S)-1-carboxy-3-methylsulfinylpropyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
SMILESCS(=O)CC[C@H](/N=C/C=C1C=C(C(=O)O)NC(C(=O)O)C1)C(=O)O
InChIInChI=1S/C14H18N2O7S/c1-24(23)5-3-9(12(17)18)15-4-2-8-6-10(13(19)20)16-11(7-8)14(21)22/h2,4,6,9,11,16H,3,5,7H2,1H3,(H,17,18)(H,19,20)(H,21,22)/b8-2?,15-4+/t9-,11?,24?/m0/s1
InChIKeyKRWNKOCPQBHMPM-HOQVTISYSA-N
XLogP-0.38
TPSA153.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
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 4-[2-[(1S)-1-carboxy-3-methylsulfinylpropyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid?
The IUPAC name of 4-[2-[(1S)-1-carboxy-3-methylsulfinylpropyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid (CID 165359490) is 4-[2-[(1S)-1-carboxy-3-methylsulfinylpropyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid.
What is the SMILES notation for 4-[2-[(1S)-1-carboxy-3-methylsulfinylpropyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid?
The canonical SMILES for 4-[2-[(1S)-1-carboxy-3-methylsulfinylpropyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid is CS(=O)CC[C@H](/N=C/C=C1C=C(C(=O)O)NC(C(=O)O)C1)C(=O)O.
What is the InChIKey of 4-[2-[(1S)-1-carboxy-3-methylsulfinylpropyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid?
The InChIKey is KRWNKOCPQBHMPM-HOQVTISYSA-N. The full InChI is InChI=1S/C14H18N2O7S/c1-24(23)5-3-9(12(17)18)15-4-2-8-6-10(13(19)20)16-11(7-8)14(21)22/h2,4,6,9,11,16H,3,5,7H2,1H3,(H,17,18)(H,19,20)(H,21,22)/b8-2?,15-4+/t9-,11?,24?/m0/s1.
What are the key properties of 4-[2-[(1S)-1-carboxy-3-methylsulfinylpropyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid?
4-[2-[(1S)-1-carboxy-3-methylsulfinylpropyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid has a molecular weight of 358.37 g/mol, XLogP of -0.38, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S)-1-carboxy-3-methylsulfinylpropyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid is sourced from PubChem (CID 165359490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).