(2S)-2-amino-3-(4-borono-2,6-difluorophenyl)-2-methylpropanoic acid

C10H12BF2NO4 — CID 166544620

IUPAC(2S)-2-amino-3-(4-borono-2,6-difluorophenyl)-2-methylpropanoic acid
SMILESC[C@](N)(Cc1c(F)cc(B(O)O)cc1F)C(=O)O
InChIInChI=1S/C10H12BF2NO4/c1-10(14,9(15)16)4-6-7(12)2-5(11(17)18)3-8(6)13/h2-3,17-18H,4,14H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyYGYXUPYUYLCOFA-JTQLQIEISA-N
MW259.02 g/mol
LogP-1.01
Rot. Bonds4

About (2S)-2-amino-3-(4-borono-2,6-difluorophenyl)-2-methylpropanoic acid

(2S)-2-amino-3-(4-borono-2,6-difluorophenyl)-2-methylpropanoic acid (PubChem CID 166544620) has the molecular formula C10H12BF2NO4 and a molecular weight of 259.02 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-borono-2,6-difluorophenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-borono-2,6-difluorophenyl)-2-methylpropanoic acid
PubChem CID166544620
Molecular FormulaC10H12BF2NO4
Molecular Weight259.02 g/mol
Exact Mass259.08
IUPAC Name(2S)-2-amino-3-(4-borono-2,6-difluorophenyl)-2-methylpropanoic acid
SMILESC[C@](N)(Cc1c(F)cc(B(O)O)cc1F)C(=O)O
InChIInChI=1S/C10H12BF2NO4/c1-10(14,9(15)16)4-6-7(12)2-5(11(17)18)3-8(6)13/h2-3,17-18H,4,14H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyYGYXUPYUYLCOFA-JTQLQIEISA-N
XLogP-1.01
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.02
LogP ≤ 5-1.01
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

2-amino-3-(4-borono-2-fluorophenyl)-2-methylpropanoic acid
CID 175991442
(2S)-2-amino-3-(2-amino-4-boronophenyl)-2-methylpropanoic acid
CID 166544653
2-amino-3-(2-fluoro-6-methylphenyl)-2-methylpropanoic acid
CID 123986153
2-amino-3-(5-borono-2-pyridinyl)-2-methylpropanoic acid
CID 174236446
2-amino-3-(3-(18F)fluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 176816292
(2S)-2-amino-3-(4-borono-3-methoxyphenyl)-2-methylpropanoic acid
CID 166544630
2-amino-3-(2,6-dimethylphenyl)-2-methylpropanoic acid
CID 68716291
(2S)-2-amino-3-(3-borono-4-hydroxyphenyl)-2-methylpropanoic acid
CID 170692621
4-borono-2,6-difluorobenzoic acid
CID 57497263
(2S)-2-amino-3-[3-fluoro-2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid
CID 67941698
2-amino-3-(3-fluoro-2-pyridinyl)-2-methylpropanoic acid
CID 130039671
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-borono-2,6-difluorophenyl)-2-methylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-(4-borono-2,6-difluorophenyl)-2-methylpropanoic acid (CID 166544620) is (2S)-2-amino-3-(4-borono-2,6-difluorophenyl)-2-methylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-borono-2,6-difluorophenyl)-2-methylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-(4-borono-2,6-difluorophenyl)-2-methylpropanoic acid is C[C@](N)(Cc1c(F)cc(B(O)O)cc1F)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(4-borono-2,6-difluorophenyl)-2-methylpropanoic acid?
The InChIKey is YGYXUPYUYLCOFA-JTQLQIEISA-N. The full InChI is InChI=1S/C10H12BF2NO4/c1-10(14,9(15)16)4-6-7(12)2-5(11(17)18)3-8(6)13/h2-3,17-18H,4,14H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-borono-2,6-difluorophenyl)-2-methylpropanoic acid?
(2S)-2-amino-3-(4-borono-2,6-difluorophenyl)-2-methylpropanoic acid has a molecular weight of 259.02 g/mol, XLogP of -1.01, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-borono-2,6-difluorophenyl)-2-methylpropanoic acid is sourced from PubChem (CID 166544620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).