[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-methylbutyl]boronic acid

C23H30BNO5 — CID 58301733

IUPAC[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC(=O)c1ccc(-c2ccccc2)cc1)[C@@H](C)O)B(O)O
InChIInChI=1S/C23H30BNO5/c1-15(2)13-22(24(29)30)25-23(28)20(16(3)26)14-21(27)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,15-16,20,22,26,29-30H,13-14H2,1-3H3,(H,25,28)/t16-,20+,22+/m1/s1
InChIKeyNTONFSKSCHWAPU-BUVFEPMLSA-N
MW411.31 g/mol
LogP2.47
Rot. Bonds10

About [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 58301733) has the molecular formula C23H30BNO5 and a molecular weight of 411.31 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID58301733
Molecular FormulaC23H30BNO5
Molecular Weight411.31 g/mol
Exact Mass411.22
IUPAC Name[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC(=O)c1ccc(-c2ccccc2)cc1)[C@@H](C)O)B(O)O
InChIInChI=1S/C23H30BNO5/c1-15(2)13-22(24(29)30)25-23(28)20(16(3)26)14-21(27)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,15-16,20,22,26,29-30H,13-14H2,1-3H3,(H,25,28)/t16-,20+,22+/m1/s1
InChIKeyNTONFSKSCHWAPU-BUVFEPMLSA-N
XLogP2.47
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 52.47
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)-4-[4-(2-fluorophenyl)phenyl]-2-[(1R)-1-hydroxyethyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 58301938
[(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
3-methyl-5-oxo-5-[4-(4-phenylphenyl)phenyl]pentanoic acid
CID 23276830
3-amino-4-methyl-1-(4-phenylphenyl)pentan-1-one
CID 116606231
[(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 118989385
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
[(1R)-1-[[(2S,3S)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
CID 124645820
[(1R)-3-methyl-1-[[(2R,5S)-7-methyl-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]butyl]boronic acid
CID 58546551
[3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid
CID 3850789
[(1R)-3-methyl-1-[[(2R)-2-(2-methylpropyl)-4-oxo-5-(N-phenylanilino)pentanoyl]amino]butyl]boronic acid
CID 167668992
[(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-(pyrazol-1-ylmethyl)butanoyl]amino]-3-methylbutyl]boronic acid
CID 58301576

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-methylbutyl]boronic acid (CID 58301733) is [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@@H](CC(=O)c1ccc(-c2ccccc2)cc1)[C@@H](C)O)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is NTONFSKSCHWAPU-BUVFEPMLSA-N. The full InChI is InChI=1S/C23H30BNO5/c1-15(2)13-22(24(29)30)25-23(28)20(16(3)26)14-21(27)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,15-16,20,22,26,29-30H,13-14H2,1-3H3,(H,25,28)/t16-,20+,22+/m1/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 411.31 g/mol, XLogP of 2.47, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 58301733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).