[(1R)-1-[[(2S)-4-[4-(2-fluorophenyl)phenyl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid

C23H29BFNO5 — CID 58301938

IUPAC[(1R)-1-[[(2S)-4-[4-(2-fluorophenyl)phenyl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC(=O)c1ccc(-c2ccccc2F)cc1)[C@@H](C)O)B(O)O
InChIInChI=1S/C23H29BFNO5/c1-14(2)12-22(24(30)31)26-23(29)19(15(3)27)13-21(28)17-10-8-16(9-11-17)18-6-4-5-7-20(18)25/h4-11,14-15,19,22,27,30-31H,12-13H2,1-3H3,(H,26,29)/t15-,19+,22+/m1/s1
InChIKeyLNFCDYAEWCECDF-MPHOGZCYSA-N
MW429.30 g/mol
LogP2.61
Rot. Bonds10

About [(1R)-1-[[(2S)-4-[4-(2-fluorophenyl)phenyl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-4-[4-(2-fluorophenyl)phenyl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 58301938) has the molecular formula C23H29BFNO5 and a molecular weight of 429.30 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-4-[4-(2-fluorophenyl)phenyl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-4-[4-(2-fluorophenyl)phenyl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID58301938
Molecular FormulaC23H29BFNO5
Molecular Weight429.30 g/mol
Exact Mass429.21
IUPAC Name[(1R)-1-[[(2S)-4-[4-(2-fluorophenyl)phenyl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC(=O)c1ccc(-c2ccccc2F)cc1)[C@@H](C)O)B(O)O
InChIInChI=1S/C23H29BFNO5/c1-14(2)12-22(24(30)31)26-23(29)19(15(3)27)13-21(28)17-10-8-16(9-11-17)18-6-4-5-7-20(18)25/h4-11,14-15,19,22,27,30-31H,12-13H2,1-3H3,(H,26,29)/t15-,19+,22+/m1/s1
InChIKeyLNFCDYAEWCECDF-MPHOGZCYSA-N
XLogP2.61
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-methylbutyl]boronic acid
CID 58301733
[(1R)-1-[[(2S)-4-(2,5-dichloro-3-phenylphenyl)-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 162189846
[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(5-phenylpyrazin-2-yl)butanoyl]amino]-3-methylbutyl]-methylborinic acid
CID 58080066
N-ethyl-4-[4-(2-fluorophenyl)phenyl]-4-oxobutanamide
CID 163430114
[(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 118989385
[(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-(pyrazol-1-ylmethyl)butanoyl]amino]-3-methylbutyl]boronic acid
CID 58301576
1-[4-(2-fluorophenyl)phenyl]-3-methylbutan-2-one
CID 82541250
[(1R)-1-[[(2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 58301973
(E)-3-[4-(2-fluorophenyl)phenyl]pent-2-enoic acid
CID 82544074
[(1R)-1-[[(2S)-4-(4-butylphenyl)-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 58302020
1-[4-(3-fluoro-2-methylphenyl)phenyl]propan-1-one
CID 115502807
[(1R)-1-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 165382056

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-4-[4-(2-fluorophenyl)phenyl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-4-[4-(2-fluorophenyl)phenyl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (CID 58301938) is [(1R)-1-[[(2S)-4-[4-(2-fluorophenyl)phenyl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-4-[4-(2-fluorophenyl)phenyl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-4-[4-(2-fluorophenyl)phenyl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@@H](CC(=O)c1ccc(-c2ccccc2F)cc1)[C@@H](C)O)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-4-[4-(2-fluorophenyl)phenyl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is LNFCDYAEWCECDF-MPHOGZCYSA-N. The full InChI is InChI=1S/C23H29BFNO5/c1-14(2)12-22(24(30)31)26-23(29)19(15(3)27)13-21(28)17-10-8-16(9-11-17)18-6-4-5-7-20(18)25/h4-11,14-15,19,22,27,30-31H,12-13H2,1-3H3,(H,26,29)/t15-,19+,22+/m1/s1.
What are the key properties of [(1R)-1-[[(2S)-4-[4-(2-fluorophenyl)phenyl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-4-[4-(2-fluorophenyl)phenyl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 429.30 g/mol, XLogP of 2.61, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-4-[4-(2-fluorophenyl)phenyl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 58301938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).