[(2S,4S)-5-ethoxy-4-(2-hydroxyethoxymethyl)-5-oxo-2-[(4-phenylphenyl)methyl]pentyl]-methylborinic acid

C24H33BO5 — CID 160894241

IUPAC[(2S,4S)-5-ethoxy-4-(2-hydroxyethoxymethyl)-5-oxo-2-[(4-phenylphenyl)methyl]pentyl]-methylborinic acid
SMILESCCOC(=O)[C@H](COCCO)C[C@H](CB(C)O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H33BO5/c1-3-30-24(27)23(18-29-14-13-26)16-20(17-25(2)28)15-19-9-11-22(12-10-19)21-7-5-4-6-8-21/h4-12,20,23,26,28H,3,13-18H2,1-2H3/t20-,23+/m1/s1
InChIKeySTSSVXSAGXFMQR-OFNKIYASSA-N
MW412.34 g/mol
LogP3.70
Rot. Bonds13

About [(2S,4S)-5-ethoxy-4-(2-hydroxyethoxymethyl)-5-oxo-2-[(4-phenylphenyl)methyl]pentyl]-methylborinic acid

[(2S,4S)-5-ethoxy-4-(2-hydroxyethoxymethyl)-5-oxo-2-[(4-phenylphenyl)methyl]pentyl]-methylborinic acid (PubChem CID 160894241) has the molecular formula C24H33BO5 and a molecular weight of 412.34 g/mol. Its IUPAC name is [(2S,4S)-5-ethoxy-4-(2-hydroxyethoxymethyl)-5-oxo-2-[(4-phenylphenyl)methyl]pentyl]-methylborinic acid.

Molecular Properties

Compound Name[(2S,4S)-5-ethoxy-4-(2-hydroxyethoxymethyl)-5-oxo-2-[(4-phenylphenyl)methyl]pentyl]-methylborinic acid
PubChem CID160894241
Molecular FormulaC24H33BO5
Molecular Weight412.34 g/mol
Exact Mass412.24
IUPAC Name[(2S,4S)-5-ethoxy-4-(2-hydroxyethoxymethyl)-5-oxo-2-[(4-phenylphenyl)methyl]pentyl]-methylborinic acid
SMILESCCOC(=O)[C@H](COCCO)C[C@H](CB(C)O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H33BO5/c1-3-30-24(27)23(18-29-14-13-26)16-20(17-25(2)28)15-19-9-11-22(12-10-19)21-7-5-4-6-8-21/h4-12,20,23,26,28H,3,13-18H2,1-2H3/t20-,23+/m1/s1
InChIKeySTSSVXSAGXFMQR-OFNKIYASSA-N
XLogP3.70
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(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)-4-amino-2-(methoxymethyl)-5-(4-phenylphenyl)pentanoate
CID 118252261
(7S)-7-amino-5-(ethoxymethyl)-8-(4-phenylphenyl)octan-4-one
CID 149424437
ethyl (2R,4R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate
CID 11722991
ethyl (2S,4R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride
CID 127255946
[(2R,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(ethoxymethyl)-4-methyl-5-oxopentyl]-methylborinic acid
CID 159646516
ethyl (2S,4S)-2-(methoxymethyl)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118261056
ethyl (2S,4S)-4-(3,3-dimethylbutanoylamino)-2-(hydroxymethyl)-5-(4-phenylphenyl)pentanoate
CID 118952215
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
diethyl (2S)-2-benzylbutanedioate
CID 24748926
ethyl 2-[(4-phenylphenyl)methoxy]propanoate
CID 58354424

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-5-ethoxy-4-(2-hydroxyethoxymethyl)-5-oxo-2-[(4-phenylphenyl)methyl]pentyl]-methylborinic acid?
The IUPAC name of [(2S,4S)-5-ethoxy-4-(2-hydroxyethoxymethyl)-5-oxo-2-[(4-phenylphenyl)methyl]pentyl]-methylborinic acid (CID 160894241) is [(2S,4S)-5-ethoxy-4-(2-hydroxyethoxymethyl)-5-oxo-2-[(4-phenylphenyl)methyl]pentyl]-methylborinic acid.
What is the SMILES notation for [(2S,4S)-5-ethoxy-4-(2-hydroxyethoxymethyl)-5-oxo-2-[(4-phenylphenyl)methyl]pentyl]-methylborinic acid?
The canonical SMILES for [(2S,4S)-5-ethoxy-4-(2-hydroxyethoxymethyl)-5-oxo-2-[(4-phenylphenyl)methyl]pentyl]-methylborinic acid is CCOC(=O)[C@H](COCCO)C[C@H](CB(C)O)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(2S,4S)-5-ethoxy-4-(2-hydroxyethoxymethyl)-5-oxo-2-[(4-phenylphenyl)methyl]pentyl]-methylborinic acid?
The InChIKey is STSSVXSAGXFMQR-OFNKIYASSA-N. The full InChI is InChI=1S/C24H33BO5/c1-3-30-24(27)23(18-29-14-13-26)16-20(17-25(2)28)15-19-9-11-22(12-10-19)21-7-5-4-6-8-21/h4-12,20,23,26,28H,3,13-18H2,1-2H3/t20-,23+/m1/s1.
What are the key properties of [(2S,4S)-5-ethoxy-4-(2-hydroxyethoxymethyl)-5-oxo-2-[(4-phenylphenyl)methyl]pentyl]-methylborinic acid?
[(2S,4S)-5-ethoxy-4-(2-hydroxyethoxymethyl)-5-oxo-2-[(4-phenylphenyl)methyl]pentyl]-methylborinic acid has a molecular weight of 412.34 g/mol, XLogP of 3.70, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-5-ethoxy-4-(2-hydroxyethoxymethyl)-5-oxo-2-[(4-phenylphenyl)methyl]pentyl]-methylborinic acid is sourced from PubChem (CID 160894241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).