2-amino-3-(4-borono-2-fluorophenyl)-2-methylpropanoic acid

C10H13BFNO4 — CID 175991442

IUPAC2-amino-3-(4-borono-2-fluorophenyl)-2-methylpropanoic acid
SMILESCC(N)(Cc1ccc(B(O)O)cc1F)C(=O)O
InChIInChI=1S/C10H13BFNO4/c1-10(13,9(14)15)5-6-2-3-7(11(16)17)4-8(6)12/h2-4,16-17H,5,13H2,1H3,(H,14,15)
InChIKeyOKCZGLMQBJFNMB-UHFFFAOYSA-N
MW241.03 g/mol
LogP-1.15
Rot. Bonds4

About 2-amino-3-(4-borono-2-fluorophenyl)-2-methylpropanoic acid

2-amino-3-(4-borono-2-fluorophenyl)-2-methylpropanoic acid (PubChem CID 175991442) has the molecular formula C10H13BFNO4 and a molecular weight of 241.03 g/mol. Its IUPAC name is 2-amino-3-(4-borono-2-fluorophenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-borono-2-fluorophenyl)-2-methylpropanoic acid
PubChem CID175991442
Molecular FormulaC10H13BFNO4
Molecular Weight241.03 g/mol
Exact Mass241.09
IUPAC Name2-amino-3-(4-borono-2-fluorophenyl)-2-methylpropanoic acid
SMILESCC(N)(Cc1ccc(B(O)O)cc1F)C(=O)O
InChIInChI=1S/C10H13BFNO4/c1-10(13,9(14)15)5-6-2-3-7(11(16)17)4-8(6)12/h2-4,16-17H,5,13H2,1H3,(H,14,15)
InChIKeyOKCZGLMQBJFNMB-UHFFFAOYSA-N
XLogP-1.15
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.03
LogP ≤ 5-1.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-3-(4-borono-2-fluorophenyl)-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-(2-amino-4-boronophenyl)-2-methylpropanoic acid
CID 166544653
(2S)-2-amino-3-(4-borono-2,6-difluorophenyl)-2-methylpropanoic acid
CID 166544620
2-amino-3-(4-borono-2-fluorophenyl)propanoic acid
CID 10092781
[3-fluoro-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]boronic acid
CID 174230218
(2S)-2-amino-3-[3-fluoro-2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid
CID 67941698
2-amino-3-(5-borono-2-pyridinyl)-2-methylpropanoic acid
CID 174236446
(2S)-2-amino-3-[2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid
CID 54032216
CID 171771032
CID 171771032
2-amino-3-(3-(18F)fluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 176816292
[3-fluoro-4-(2-methylbutylsulfanylmethyl)phenyl]boronic acid
CID 107754379
[3-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]boronic acid
CID 54970430
(2S)-2-amino-3-(3-borono-4-hydroxyphenyl)-2-methylpropanoic acid
CID 170692621

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-borono-2-fluorophenyl)-2-methylpropanoic acid?
The IUPAC name of 2-amino-3-(4-borono-2-fluorophenyl)-2-methylpropanoic acid (CID 175991442) is 2-amino-3-(4-borono-2-fluorophenyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-amino-3-(4-borono-2-fluorophenyl)-2-methylpropanoic acid?
The canonical SMILES for 2-amino-3-(4-borono-2-fluorophenyl)-2-methylpropanoic acid is CC(N)(Cc1ccc(B(O)O)cc1F)C(=O)O.
What is the InChIKey of 2-amino-3-(4-borono-2-fluorophenyl)-2-methylpropanoic acid?
The InChIKey is OKCZGLMQBJFNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BFNO4/c1-10(13,9(14)15)5-6-2-3-7(11(16)17)4-8(6)12/h2-4,16-17H,5,13H2,1H3,(H,14,15).
What are the key properties of 2-amino-3-(4-borono-2-fluorophenyl)-2-methylpropanoic acid?
2-amino-3-(4-borono-2-fluorophenyl)-2-methylpropanoic acid has a molecular weight of 241.03 g/mol, XLogP of -1.15, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-borono-2-fluorophenyl)-2-methylpropanoic acid is sourced from PubChem (CID 175991442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).