[(2R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propan-2-yl]boronic acid

C18H22BFN2O3 — CID 71563105

IUPAC[(2R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propan-2-yl]boronic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)NC[C@@H](Cc1ccc(F)cc1)B(O)O
InChIInChI=1S/C18H22BFN2O3/c20-16-8-6-14(7-9-16)10-15(19(24)25)12-22-18(23)17(21)11-13-4-2-1-3-5-13/h1-9,15,17,24-25H,10-12,21H2,(H,22,23)/t15-,17+/m1/s1
InChIKeyWRTCOSYATOWYQV-WBVHZDCISA-N
MW344.20 g/mol
LogP0.90
Rot. Bonds8

About [(2R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propan-2-yl]boronic acid

[(2R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propan-2-yl]boronic acid (PubChem CID 71563105) has the molecular formula C18H22BFN2O3 and a molecular weight of 344.20 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propan-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propan-2-yl]boronic acid
PubChem CID71563105
Molecular FormulaC18H22BFN2O3
Molecular Weight344.20 g/mol
Exact Mass344.17
IUPAC Name[(2R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propan-2-yl]boronic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)NC[C@@H](Cc1ccc(F)cc1)B(O)O
InChIInChI=1S/C18H22BFN2O3/c20-16-8-6-14(7-9-16)10-15(19(24)25)12-22-18(23)17(21)11-13-4-2-1-3-5-13/h1-9,15,17,24-25H,10-12,21H2,(H,22,23)/t15-,17+/m1/s1
InChIKeyWRTCOSYATOWYQV-WBVHZDCISA-N
XLogP0.90
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-6-amino-1-[[2-borono-3-(4-fluorophenyl)propyl]amino]-1-oxohexan-2-yl]azanium chloride
CID 86576348
(2S)-2-amino-N-(3,3-difluoro-2-hydroxypropyl)-3-phenylpropanamide
CID 103796488
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
2-amino-N-(2-hydroxypropyl)-3-phenylpropanamide
CID 43500101
[(2S)-2-amino-3-(4-fluorophenyl)propanoyl] (2S)-2-amino-3-phenylpropanoate
CID 57161238
(2R)-2-amino-3-phenyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
CID 103795784
(2R)-2-amino-N-(2,3-dimethylbutyl)-3-phenylpropanamide
CID 78996657
2-amino-N-(2-cyclopropyl-2-hydroxyethyl)-3-phenylpropanamide
CID 63297211
(2R)-2-amino-N-(2-hydroxy-3-methylbutyl)-3-phenylpropanamide
CID 113492232
2-amino-N-(2-methylbutyl)-3-phenylpropanamide
CID 55108121
(2R)-2-amino-N-[(4-fluorophenyl)methyl]-3-(4-hydroxyphenyl)propanamide
CID 104904605
(2R)-2-amino-N-(3-methoxy-2-methylpropyl)-3-phenylpropanamide
CID 78985598

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propan-2-yl]boronic acid?
The IUPAC name of [(2R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propan-2-yl]boronic acid (CID 71563105) is [(2R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propan-2-yl]boronic acid.
What is the SMILES notation for [(2R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propan-2-yl]boronic acid?
The canonical SMILES for [(2R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propan-2-yl]boronic acid is N[C@@H](Cc1ccccc1)C(=O)NC[C@@H](Cc1ccc(F)cc1)B(O)O.
What is the InChIKey of [(2R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propan-2-yl]boronic acid?
The InChIKey is WRTCOSYATOWYQV-WBVHZDCISA-N. The full InChI is InChI=1S/C18H22BFN2O3/c20-16-8-6-14(7-9-16)10-15(19(24)25)12-22-18(23)17(21)11-13-4-2-1-3-5-13/h1-9,15,17,24-25H,10-12,21H2,(H,22,23)/t15-,17+/m1/s1.
What are the key properties of [(2R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propan-2-yl]boronic acid?
[(2R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propan-2-yl]boronic acid has a molecular weight of 344.20 g/mol, XLogP of 0.90, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propan-2-yl]boronic acid is sourced from PubChem (CID 71563105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).