[(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]-5-oxohexyl]-methylborinic acid

C29H33BClFO6S — CID 158177808

IUPAC[(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]-5-oxohexyl]-methylborinic acid
SMILESCOCC(=O)[C@H](COS(=O)(=O)c1ccc(C)cc1)C[C@H](CB(C)O)Cc1ccc(-c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C29H33BClFO6S/c1-20-4-11-26(12-5-20)39(35,36)38-18-24(29(33)19-37-3)15-22(17-30(2)34)14-21-6-8-23(9-7-21)27-16-25(31)10-13-28(27)32/h4-13,16,22,24,34H,14-15,17-19H2,1-3H3/t22-,24+/m1/s1
InChIKeyQPSKBXNUZHNTDN-VWNXMTODSA-N
MW574.91 g/mol
LogP5.85
Rot. Bonds14

About [(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]-5-oxohexyl]-methylborinic acid

[(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]-5-oxohexyl]-methylborinic acid (PubChem CID 158177808) has the molecular formula C29H33BClFO6S and a molecular weight of 574.91 g/mol. Its IUPAC name is [(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]-5-oxohexyl]-methylborinic acid.

Molecular Properties

Compound Name[(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]-5-oxohexyl]-methylborinic acid
PubChem CID158177808
Molecular FormulaC29H33BClFO6S
Molecular Weight574.91 g/mol
Exact Mass574.18
IUPAC Name[(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]-5-oxohexyl]-methylborinic acid
SMILESCOCC(=O)[C@H](COS(=O)(=O)c1ccc(C)cc1)C[C@H](CB(C)O)Cc1ccc(-c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C29H33BClFO6S/c1-20-4-11-26(12-5-20)39(35,36)38-18-24(29(33)19-37-3)15-22(17-30(2)34)14-21-6-8-23(9-7-21)27-16-25(31)10-13-28(27)32/h4-13,16,22,24,34H,14-15,17-19H2,1-3H3/t22-,24+/m1/s1
InChIKeyQPSKBXNUZHNTDN-VWNXMTODSA-N
XLogP5.85
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.91
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]-5-oxohexyl]-methylborinic acid?
The IUPAC name of [(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]-5-oxohexyl]-methylborinic acid (CID 158177808) is [(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]-5-oxohexyl]-methylborinic acid.
What is the SMILES notation for [(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]-5-oxohexyl]-methylborinic acid?
The canonical SMILES for [(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]-5-oxohexyl]-methylborinic acid is COCC(=O)[C@H](COS(=O)(=O)c1ccc(C)cc1)C[C@H](CB(C)O)Cc1ccc(-c2cc(Cl)ccc2F)cc1.
What is the InChIKey of [(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]-5-oxohexyl]-methylborinic acid?
The InChIKey is QPSKBXNUZHNTDN-VWNXMTODSA-N. The full InChI is InChI=1S/C29H33BClFO6S/c1-20-4-11-26(12-5-20)39(35,36)38-18-24(29(33)19-37-3)15-22(17-30(2)34)14-21-6-8-23(9-7-21)27-16-25(31)10-13-28(27)32/h4-13,16,22,24,34H,14-15,17-19H2,1-3H3/t22-,24+/m1/s1.
What are the key properties of [(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]-5-oxohexyl]-methylborinic acid?
[(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]-5-oxohexyl]-methylborinic acid has a molecular weight of 574.91 g/mol, XLogP of 5.85, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]-5-oxohexyl]-methylborinic acid is sourced from PubChem (CID 158177808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).