2-[2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-(sulfanylmethyl)butanoic acid

C26H28N2O7S — CID 88658585

About 2-[2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-(sulfanylmethyl)butanoic acid

2-[2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-(sulfanylmethyl)butanoic acid (PubChem CID 88658585) has the molecular formula C26H28N2O7S and a molecular weight of 512.58 g/mol. Its IUPAC name is 2-[2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-(sulfanylmethyl)butanoic acid.

Molecular Properties

• Compound Name: 2-[2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-(sulfanylmethyl)butanoic acid
• PubChem CID: 88658585
• Molecular Formula: C26H28N2O7S
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.16
• IUPAC Name: 2-[2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-(sulfanylmethyl)butanoic acid
• SMILES: CCC(CS)(OC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C26H28N2O7S/c1-4-26(15-36,25(30)31)35-24(29)21-16(2)27-17(3)23(28(32)33)22(21)19-12-8-9-13-20(19)34-14-18-10-6-5-7-11-18/h5-13,22,27,36H,4,14-15H2,1-3H3,(H,30,31)
• InChIKey: SBAJABWXZBTWDV-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 128.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-(sulfanylmethyl)butanoic acid?

The IUPAC name of 2-[2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-(sulfanylmethyl)butanoic acid (CID 88658585) is 2-[2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-(sulfanylmethyl)butanoic acid.

What is the SMILES notation for 2-[2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-(sulfanylmethyl)butanoic acid?

The canonical SMILES for 2-[2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-(sulfanylmethyl)butanoic acid is CCC(CS)(OC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1OCc1ccccc1)C(=O)O.

What is the InChIKey of 2-[2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-(sulfanylmethyl)butanoic acid?

The InChIKey is SBAJABWXZBTWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O7S/c1-4-26(15-36,25(30)31)35-24(29)21-16(2)27-17(3)23(28(32)33)22(21)19-12-8-9-13-20(19)34-14-18-10-6-5-7-11-18/h5-13,22,27,36H,4,14-15H2,1-3H3,(H,30,31).

What are the key properties of 2-[2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-(sulfanylmethyl)butanoic acid?

2-[2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-(sulfanylmethyl)butanoic acid has a molecular weight of 512.58 g/mol, XLogP of 4.44, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-(sulfanylmethyl)butanoic acid is sourced from PubChem (CID 88658585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).