4-[2-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]but-2-enoxy]-5-methylsulfinylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

C29H34N2O8S — CID 70419680

About 4-[2-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]but-2-enoxy]-5-methylsulfinylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

4-[2-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]but-2-enoxy]-5-methylsulfinylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 70419680) has the molecular formula C29H34N2O8S and a molecular weight of 570.66 g/mol. Its IUPAC name is 4-[2-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]but-2-enoxy]-5-methylsulfinylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]but-2-enoxy]-5-methylsulfinylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
• PubChem CID: 70419680
• Molecular Formula: C29H34N2O8S
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.20
• IUPAC Name: 4-[2-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]but-2-enoxy]-5-methylsulfinylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
• SMILES: CC1=C(C(=O)O)C(c2cc(S(C)=O)ccc2OCC=CCNC[C@H](O)COc2ccccc2)C(C(=O)O)=C(C)N1
• InChI: InChI=1S/C29H34N2O8S/c1-18-25(28(33)34)27(26(29(35)36)19(2)31-18)23-15-22(40(3)37)11-12-24(23)38-14-8-7-13-30-16-20(32)17-39-21-9-5-4-6-10-21/h4-12,15,20,27,30-32H,13-14,16-17H2,1-3H3,(H,33,34)(H,35,36)/t20-,40?/m0/s1
• InChIKey: PPWUFHSNIHCHQS-SMOCLIFKSA-N
• XLogP: 2.79
• TPSA: 154.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]but-2-enoxy]-5-methylsulfinylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

The IUPAC name of 4-[2-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]but-2-enoxy]-5-methylsulfinylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 70419680) is 4-[2-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]but-2-enoxy]-5-methylsulfinylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

What is the SMILES notation for 4-[2-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]but-2-enoxy]-5-methylsulfinylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

The canonical SMILES for 4-[2-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]but-2-enoxy]-5-methylsulfinylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2cc(S(C)=O)ccc2OCC=CCNC[C@H](O)COc2ccccc2)C(C(=O)O)=C(C)N1.

What is the InChIKey of 4-[2-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]but-2-enoxy]-5-methylsulfinylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

The InChIKey is PPWUFHSNIHCHQS-SMOCLIFKSA-N. The full InChI is InChI=1S/C29H34N2O8S/c1-18-25(28(33)34)27(26(29(35)36)19(2)31-18)23-15-22(40(3)37)11-12-24(23)38-14-8-7-13-30-16-20(32)17-39-21-9-5-4-6-10-21/h4-12,15,20,27,30-32H,13-14,16-17H2,1-3H3,(H,33,34)(H,35,36)/t20-,40?/m0/s1.

What are the key properties of 4-[2-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]but-2-enoxy]-5-methylsulfinylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

4-[2-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]but-2-enoxy]-5-methylsulfinylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 570.66 g/mol, XLogP of 2.79, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]but-2-enoxy]-5-methylsulfinylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 70419680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).