[(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-4-(morpholin-4-ylmethyl)-5-oxopentyl]-methylborinic acid

C26H34BClFNO4 — CID 157355060

IUPAC[(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-4-(morpholin-4-ylmethyl)-5-oxopentyl]-methylborinic acid
SMILESCCOC(=O)[C@@H](C[C@H](CB(C)O)Cc1ccc(-c2cc(Cl)ccc2F)cc1)CN1CCOCC1
InChIInChI=1S/C26H34BClFNO4/c1-3-34-26(31)22(18-30-10-12-33-13-11-30)15-20(17-27(2)32)14-19-4-6-21(7-5-19)24-16-23(28)8-9-25(24)29/h4-9,16,20,22,32H,3,10-15,17-18H2,1-2H3/t20-,22+/m1/s1
InChIKeyFQBUKJQSRQOBGI-IRLDBZIGSA-N
MW489.82 g/mol
LogP4.82
Rot. Bonds11

About [(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-4-(morpholin-4-ylmethyl)-5-oxopentyl]-methylborinic acid

[(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-4-(morpholin-4-ylmethyl)-5-oxopentyl]-methylborinic acid (PubChem CID 157355060) has the molecular formula C26H34BClFNO4 and a molecular weight of 489.82 g/mol. Its IUPAC name is [(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-4-(morpholin-4-ylmethyl)-5-oxopentyl]-methylborinic acid.

Molecular Properties

Compound Name[(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-4-(morpholin-4-ylmethyl)-5-oxopentyl]-methylborinic acid
PubChem CID157355060
Molecular FormulaC26H34BClFNO4
Molecular Weight489.82 g/mol
Exact Mass489.23
IUPAC Name[(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-4-(morpholin-4-ylmethyl)-5-oxopentyl]-methylborinic acid
SMILESCCOC(=O)[C@@H](C[C@H](CB(C)O)Cc1ccc(-c2cc(Cl)ccc2F)cc1)CN1CCOCC1
InChIInChI=1S/C26H34BClFNO4/c1-3-34-26(31)22(18-30-10-12-33-13-11-30)15-20(17-27(2)32)14-19-4-6-21(7-5-19)24-16-23(28)8-9-25(24)29/h4-9,16,20,22,32H,3,10-15,17-18H2,1-2H3/t20-,22+/m1/s1
InChIKeyFQBUKJQSRQOBGI-IRLDBZIGSA-N
XLogP4.82
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.82
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxo-4-thiophen-2-ylpentyl]-methylborinic acid
CID 158499472
[(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
ethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3-fluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate
CID 157114920
ethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3,3-difluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate
CID 153153617
ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-morpholin-4-ylethyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 134462520
ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)pentanoate
CID 118259129
[(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]-5-oxohexyl]-methylborinic acid
CID 158177808
ethyl 2,4-diamino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate
CID 123922584
[(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
ethyl (2S,4S)-2-[[3,3-bis(hydroxymethyl)azetidin-1-yl]methyl]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazol-4-ylmethylamino)pentanoate
CID 134462547
ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-4-(2H-triazol-4-ylmethylamino)pentanoate
CID 134462545
ethyl (2S,4S)-2-(aminomethyl)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoate
CID 149046451

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-4-(morpholin-4-ylmethyl)-5-oxopentyl]-methylborinic acid?
The IUPAC name of [(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-4-(morpholin-4-ylmethyl)-5-oxopentyl]-methylborinic acid (CID 157355060) is [(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-4-(morpholin-4-ylmethyl)-5-oxopentyl]-methylborinic acid.
What is the SMILES notation for [(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-4-(morpholin-4-ylmethyl)-5-oxopentyl]-methylborinic acid?
The canonical SMILES for [(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-4-(morpholin-4-ylmethyl)-5-oxopentyl]-methylborinic acid is CCOC(=O)[C@@H](C[C@H](CB(C)O)Cc1ccc(-c2cc(Cl)ccc2F)cc1)CN1CCOCC1.
What is the InChIKey of [(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-4-(morpholin-4-ylmethyl)-5-oxopentyl]-methylborinic acid?
The InChIKey is FQBUKJQSRQOBGI-IRLDBZIGSA-N. The full InChI is InChI=1S/C26H34BClFNO4/c1-3-34-26(31)22(18-30-10-12-33-13-11-30)15-20(17-27(2)32)14-19-4-6-21(7-5-19)24-16-23(28)8-9-25(24)29/h4-9,16,20,22,32H,3,10-15,17-18H2,1-2H3/t20-,22+/m1/s1.
What are the key properties of [(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-4-(morpholin-4-ylmethyl)-5-oxopentyl]-methylborinic acid?
[(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-4-(morpholin-4-ylmethyl)-5-oxopentyl]-methylborinic acid has a molecular weight of 489.82 g/mol, XLogP of 4.82, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-4-(morpholin-4-ylmethyl)-5-oxopentyl]-methylborinic acid is sourced from PubChem (CID 157355060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).