3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;2-hydroxyethanesulfonic acid

C22H31ClN2O9S — CID 53241216

About 3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;2-hydroxyethanesulfonic acid

3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;2-hydroxyethanesulfonic acid (PubChem CID 53241216) has the molecular formula C22H31ClN2O9S and a molecular weight of 535.02 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;2-hydroxyethanesulfonic acid.

Molecular Properties

• Compound Name: 3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;2-hydroxyethanesulfonic acid
• PubChem CID: 53241216
• Molecular Formula: C22H31ClN2O9S
• Molecular Weight: 535.02 g/mol
• Exact Mass: 534.14
• IUPAC Name: 3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;2-hydroxyethanesulfonic acid
• SMILES: CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl.O=S(=O)(O)CCO
• InChI: InChI=1S/C20H25ClN2O5.C2H6O4S/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;3-1-2-7(4,5)6/h5-8,17,23H,4,9-11,22H2,1-3H3;3H,1-2H2,(H,4,5,6)/t17-;/m0./s1
• InChIKey: DNKYBLHLAXYARD-LMOVPXPDSA-N
• XLogP: 1.13
• TPSA: 174.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.02
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;2-hydroxyethanesulfonic acid?

The IUPAC name of 3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;2-hydroxyethanesulfonic acid (CID 53241216) is 3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;2-hydroxyethanesulfonic acid.

What is the SMILES notation for 3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;2-hydroxyethanesulfonic acid?

The canonical SMILES for 3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;2-hydroxyethanesulfonic acid is CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl.O=S(=O)(O)CCO.

What is the InChIKey of 3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;2-hydroxyethanesulfonic acid?

The InChIKey is DNKYBLHLAXYARD-LMOVPXPDSA-N. The full InChI is InChI=1S/C20H25ClN2O5.C2H6O4S/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;3-1-2-7(4,5)6/h5-8,17,23H,4,9-11,22H2,1-3H3;3H,1-2H2,(H,4,5,6)/t17-;/m0./s1.

What are the key properties of 3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;2-hydroxyethanesulfonic acid?

3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;2-hydroxyethanesulfonic acid has a molecular weight of 535.02 g/mol, XLogP of 1.13, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;2-hydroxyethanesulfonic acid is sourced from PubChem (CID 53241216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).