[(2S,4S)-2-[(4-bromophenyl)methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid;[(2S,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid

C38H52B2BrClO8 — CID 161098538

IUPAC[(2S,4S)-2-[(4-bromophenyl)methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid;[(2S,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid
SMILESCCOC(=O)[C@H](CO)C[C@H](CB(C)O)Cc1ccc(-c2cccc(Cl)c2)cc1.CCOC(=O)[C@H](CO)C[C@H](CB(C)O)Cc1ccc(Br)cc1
InChIInChI=1S/C22H28BClO4.C16H24BBrO4/c1-3-28-22(26)20(15-25)12-17(14-23(2)27)11-16-7-9-18(10-8-16)19-5-4-6-21(24)13-19;1-3-22-16(20)14(11-19)9-13(10-17(2)21)8-12-4-6-15(18)7-5-12/h4-10,13,17,20,25,27H,3,11-12,14-15H2,1-2H3;4-7,13-14,19,21H,3,8-11H2,1-2H3/t17-,20+;13-,14+/m11/s1
InChIKeyUICSENBPNMXGID-UBFVABPXSA-N
MW773.81 g/mol
LogP7.12
Rot. Bonds19

About [(2S,4S)-2-[(4-bromophenyl)methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid;[(2S,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid

[(2S,4S)-2-[(4-bromophenyl)methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid;[(2S,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid (PubChem CID 161098538) has the molecular formula C38H52B2BrClO8 and a molecular weight of 773.81 g/mol. Its IUPAC name is [(2S,4S)-2-[(4-bromophenyl)methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid;[(2S,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid.

Molecular Properties

Compound Name[(2S,4S)-2-[(4-bromophenyl)methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid;[(2S,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid
PubChem CID161098538
Molecular FormulaC38H52B2BrClO8
Molecular Weight773.81 g/mol
Exact Mass772.27
IUPAC Name[(2S,4S)-2-[(4-bromophenyl)methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid;[(2S,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid
SMILESCCOC(=O)[C@H](CO)C[C@H](CB(C)O)Cc1ccc(-c2cccc(Cl)c2)cc1.CCOC(=O)[C@H](CO)C[C@H](CB(C)O)Cc1ccc(Br)cc1
InChIInChI=1S/C22H28BClO4.C16H24BBrO4/c1-3-28-22(26)20(15-25)12-17(14-23(2)27)11-16-7-9-18(10-8-16)19-5-4-6-21(24)13-19;1-3-22-16(20)14(11-19)9-13(10-17(2)21)8-12-4-6-15(18)7-5-12/h4-10,13,17,20,25,27H,3,11-12,14-15H2,1-2H3;4-7,13-14,19,21H,3,8-11H2,1-2H3/t17-,20+;13-,14+/m11/s1
InChIKeyUICSENBPNMXGID-UBFVABPXSA-N
XLogP7.12
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.81
LogP ≤ 57.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,4S)-2-[(4-bromophenyl)methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid;[(2S,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid with MolForge

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Related Compounds

[(2R,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(ethoxymethyl)-4-methyl-5-oxopentyl]-methylborinic acid
CID 159646516
[(2S,4S)-5-ethoxy-4-(2-hydroxyethoxymethyl)-5-oxo-2-[(4-phenylphenyl)methyl]pentyl]-methylborinic acid
CID 160894241
[(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-4-(morpholin-4-ylmethyl)-5-oxopentyl]-methylborinic acid
CID 157355060
ethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 90399401
[(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxo-4-thiophen-2-ylpentyl]-methylborinic acid
CID 158499472
ethyl 2-[4-(3-chlorophenyl)phenyl]acetate
CID 131887311
[(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
ethyl (2R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate
CID 67208813
[(2S,4S)-4-[(4-bromophenyl)sulfonyloxymethyl]-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxopentyl]-methylborinic acid;ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]pentanoate
CID 160741167
chloromethane;ethyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;ethyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate
CID 159184442
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid
CID 58280549
ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)pentanoate
CID 118259129

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-[(4-bromophenyl)methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid;[(2S,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid?
The IUPAC name of [(2S,4S)-2-[(4-bromophenyl)methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid;[(2S,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid (CID 161098538) is [(2S,4S)-2-[(4-bromophenyl)methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid;[(2S,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid.
What is the SMILES notation for [(2S,4S)-2-[(4-bromophenyl)methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid;[(2S,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid?
The canonical SMILES for [(2S,4S)-2-[(4-bromophenyl)methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid;[(2S,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid is CCOC(=O)[C@H](CO)C[C@H](CB(C)O)Cc1ccc(-c2cccc(Cl)c2)cc1.CCOC(=O)[C@H](CO)C[C@H](CB(C)O)Cc1ccc(Br)cc1.
What is the InChIKey of [(2S,4S)-2-[(4-bromophenyl)methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid;[(2S,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid?
The InChIKey is UICSENBPNMXGID-UBFVABPXSA-N. The full InChI is InChI=1S/C22H28BClO4.C16H24BBrO4/c1-3-28-22(26)20(15-25)12-17(14-23(2)27)11-16-7-9-18(10-8-16)19-5-4-6-21(24)13-19;1-3-22-16(20)14(11-19)9-13(10-17(2)21)8-12-4-6-15(18)7-5-12/h4-10,13,17,20,25,27H,3,11-12,14-15H2,1-2H3;4-7,13-14,19,21H,3,8-11H2,1-2H3/t17-,20+;13-,14+/m11/s1.
What are the key properties of [(2S,4S)-2-[(4-bromophenyl)methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid;[(2S,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid?
[(2S,4S)-2-[(4-bromophenyl)methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid;[(2S,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid has a molecular weight of 773.81 g/mol, XLogP of 7.12, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-[(4-bromophenyl)methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid;[(2S,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid is sourced from PubChem (CID 161098538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).