2,3-dihydroxybutanedioic acid;5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C28H36ClF3N2O12 — CID 67923032

About 2,3-dihydroxybutanedioic acid;5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

2,3-dihydroxybutanedioic acid;5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67923032) has the molecular formula C28H36ClF3N2O12 and a molecular weight of 685.04 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 2,3-dihydroxybutanedioic acid;5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 67923032
• Molecular Formula: C28H36ClF3N2O12
• Molecular Weight: 685.04 g/mol
• Exact Mass: 684.19
• IUPAC Name: 2,3-dihydroxybutanedioic acid;5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(COCCOCCN)=C(C(=O)OC(C)C)[C@@H]1c1cccc(C(F)(F)F)c1Cl.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C24H30ClF3N2O6.C4H6O6/c1-13(2)36-23(32)20-17(12-35-11-10-34-9-8-29)30-14(3)18(22(31)33-4)19(20)15-6-5-7-16(21(15)25)24(26,27)28;5-1(3(7)8)2(6)4(9)10/h5-7,13,19,30H,8-12,29H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/t19-;/m1./s1
• InChIKey: UOSJMLJGIOBLCE-FSRHSHDFSA-N
• XLogP: 1.57
• TPSA: 224.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.04
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 2,3-dihydroxybutanedioic acid;5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 67923032) is 2,3-dihydroxybutanedioic acid;5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 2,3-dihydroxybutanedioic acid;5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 2,3-dihydroxybutanedioic acid;5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(COCCOCCN)=C(C(=O)OC(C)C)[C@@H]1c1cccc(C(F)(F)F)c1Cl.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of 2,3-dihydroxybutanedioic acid;5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is UOSJMLJGIOBLCE-FSRHSHDFSA-N. The full InChI is InChI=1S/C24H30ClF3N2O6.C4H6O6/c1-13(2)36-23(32)20-17(12-35-11-10-34-9-8-29)30-14(3)18(22(31)33-4)19(20)15-6-5-7-16(21(15)25)24(26,27)28;5-1(3(7)8)2(6)4(9)10/h5-7,13,19,30H,8-12,29H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/t19-;/m1./s1.

What are the key properties of 2,3-dihydroxybutanedioic acid;5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

2,3-dihydroxybutanedioic acid;5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 685.04 g/mol, XLogP of 1.57, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxybutanedioic acid;5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67923032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).