[(2R)-2-[(4-bromophenyl)methyl]-3-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]-methylborinic acid;(2S,4R)-4-[[4-(3-chlorophenyl)phenyl]methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid;[(2R)-2-[[4-(3-chlorophenyl)phenyl]methyl]-3-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]-methylborinic acid

C63H78B3BrCl2O14 — CID 158597963

About [(2R)-2-[(4-bromophenyl)methyl]-3-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]-methylborinic acid;(2S,4R)-4-[[4-(3-chlorophenyl)phenyl]methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid;[(2R)-2-[[4-(3-chlorophenyl)phenyl]methyl]-3-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]-methylborinic acid

[(2R)-2-[(4-bromophenyl)methyl]-3-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]-methylborinic acid;(2S,4R)-4-[[4-(3-chlorophenyl)phenyl]methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid;[(2R)-2-[[4-(3-chlorophenyl)phenyl]methyl]-3-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]-methylborinic acid (PubChem CID 158597963) has the molecular formula C63H78B3BrCl2O14 and a molecular weight of 1242.55 g/mol. Its IUPAC name is [(2R)-2-[(4-bromophenyl)methyl]-3-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]-methylborinic acid;(2S,4R)-4-[[4-(3-chlorophenyl)phenyl]methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid;[(2R)-2-[[4-(3-chlorophenyl)phenyl]methyl]-3-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]-methylborinic acid.

Molecular Properties

• Compound Name: [(2R)-2-[(4-bromophenyl)methyl]-3-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]-methylborinic acid;(2S,4R)-4-[[4-(3-chlorophenyl)phenyl]methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid;[(2R)-2-[[4-(3-chlorophenyl)phenyl]methyl]-3-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]-methylborinic acid
• PubChem CID: 158597963
• Molecular Formula: C63H78B3BrCl2O14
• Molecular Weight: 1242.55 g/mol
• Exact Mass: 1240.42
• IUPAC Name: [(2R)-2-[(4-bromophenyl)methyl]-3-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]-methylborinic acid;(2S,4R)-4-[[4-(3-chlorophenyl)phenyl]methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid;[(2R)-2-[[4-(3-chlorophenyl)phenyl]methyl]-3-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]-methylborinic acid
• SMILES: CB(O)C[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)CC1(C)C(=O)OC(C)(C)OC1=O.CB(O)C[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C[C@@](C)(CO)C(=O)O.CB(O)C[C@H](Cc1ccc(Br)cc1)CC1(C)C(=O)OC(C)(C)OC1=O
• InChI: InChI=1S/C24H28BClO5.C21H26BClO4.C18H24BBrO5/c1-23(2)30-21(27)24(3,22(28)31-23)14-17(15-25(4)29)12-16-8-10-18(11-9-16)19-6-5-7-20(26)13-19;1-21(14-24,20(25)26)12-16(13-22(2)27)10-15-6-8-17(9-7-15)18-4-3-5-19(23)11-18;1-17(2)24-15(21)18(3,16(22)25-17)10-13(11-19(4)23)9-12-5-7-14(20)8-6-12/h5-11,13,17,29H,12,14-15H2,1-4H3;3-9,11,16,24,27H,10,12-14H2,1-2H3,(H,25,26);5-8,13,23H,9-11H2,1-4H3/t17-;16-,21+;13-/m111/s1
• InChIKey: HVGRQLZEVBPVCQ-ZCKXFLPVSA-N
• XLogP: 12.72
• TPSA: 223.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1242.55
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4-bromophenyl)methyl]-3-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]-methylborinic acid;(2S,4R)-4-[[4-(3-chlorophenyl)phenyl]methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid;[(2R)-2-[[4-(3-chlorophenyl)phenyl]methyl]-3-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]-methylborinic acid?

The IUPAC name of [(2R)-2-[(4-bromophenyl)methyl]-3-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]-methylborinic acid;(2S,4R)-4-[[4-(3-chlorophenyl)phenyl]methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid;[(2R)-2-[[4-(3-chlorophenyl)phenyl]methyl]-3-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]-methylborinic acid (CID 158597963) is [(2R)-2-[(4-bromophenyl)methyl]-3-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]-methylborinic acid;(2S,4R)-4-[[4-(3-chlorophenyl)phenyl]methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid;[(2R)-2-[[4-(3-chlorophenyl)phenyl]methyl]-3-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]-methylborinic acid.

What is the SMILES notation for [(2R)-2-[(4-bromophenyl)methyl]-3-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]-methylborinic acid;(2S,4R)-4-[[4-(3-chlorophenyl)phenyl]methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid;[(2R)-2-[[4-(3-chlorophenyl)phenyl]methyl]-3-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]-methylborinic acid?

The canonical SMILES for [(2R)-2-[(4-bromophenyl)methyl]-3-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]-methylborinic acid;(2S,4R)-4-[[4-(3-chlorophenyl)phenyl]methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid;[(2R)-2-[[4-(3-chlorophenyl)phenyl]methyl]-3-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]-methylborinic acid is CB(O)C[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)CC1(C)C(=O)OC(C)(C)OC1=O.CB(O)C[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C[C@@](C)(CO)C(=O)O.CB(O)C[C@H](Cc1ccc(Br)cc1)CC1(C)C(=O)OC(C)(C)OC1=O.

What is the InChIKey of [(2R)-2-[(4-bromophenyl)methyl]-3-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]-methylborinic acid;(2S,4R)-4-[[4-(3-chlorophenyl)phenyl]methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid;[(2R)-2-[[4-(3-chlorophenyl)phenyl]methyl]-3-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]-methylborinic acid?

The InChIKey is HVGRQLZEVBPVCQ-ZCKXFLPVSA-N. The full InChI is InChI=1S/C24H28BClO5.C21H26BClO4.C18H24BBrO5/c1-23(2)30-21(27)24(3,22(28)31-23)14-17(15-25(4)29)12-16-8-10-18(11-9-16)19-6-5-7-20(26)13-19;1-21(14-24,20(25)26)12-16(13-22(2)27)10-15-6-8-17(9-7-15)18-4-3-5-19(23)11-18;1-17(2)24-15(21)18(3,16(22)25-17)10-13(11-19(4)23)9-12-5-7-14(20)8-6-12/h5-11,13,17,29H,12,14-15H2,1-4H3;3-9,11,16,24,27H,10,12-14H2,1-2H3,(H,25,26);5-8,13,23H,9-11H2,1-4H3/t17-;16-,21+;13-/m111/s1.

What are the key properties of [(2R)-2-[(4-bromophenyl)methyl]-3-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]-methylborinic acid;(2S,4R)-4-[[4-(3-chlorophenyl)phenyl]methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid;[(2R)-2-[[4-(3-chlorophenyl)phenyl]methyl]-3-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]-methylborinic acid?

[(2R)-2-[(4-bromophenyl)methyl]-3-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]-methylborinic acid;(2S,4R)-4-[[4-(3-chlorophenyl)phenyl]methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid;[(2R)-2-[[4-(3-chlorophenyl)phenyl]methyl]-3-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]-methylborinic acid has a molecular weight of 1242.55 g/mol, XLogP of 12.72, 22 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(4-bromophenyl)methyl]-3-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]-methylborinic acid;(2S,4R)-4-[[4-(3-chlorophenyl)phenyl]methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid;[(2R)-2-[[4-(3-chlorophenyl)phenyl]methyl]-3-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]-methylborinic acid is sourced from PubChem (CID 158597963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).