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

C9H11BFNO4 — CID 10092781

IUPAC2-amino-3-(4-borono-2-fluorophenyl)propanoic acid
SMILESNC(Cc1ccc(B(O)O)cc1F)C(=O)O
InChIInChI=1S/C9H11BFNO4/c11-7-4-6(10(15)16)2-1-5(7)3-8(12)9(13)14/h1-2,4,8,15-16H,3,12H2,(H,13,14)
InChIKeyGGGVVBGRTWMSPX-UHFFFAOYSA-N
MW227.00 g/mol
LogP-1.54
Rot. Bonds4

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

2-amino-3-(4-borono-2-fluorophenyl)propanoic acid (PubChem CID 10092781) has the molecular formula C9H11BFNO4 and a molecular weight of 227.00 g/mol. Its IUPAC name is 2-amino-3-(4-borono-2-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-borono-2-fluorophenyl)propanoic acid
PubChem CID10092781
Molecular FormulaC9H11BFNO4
Molecular Weight227.00 g/mol
Exact Mass227.08
IUPAC Name2-amino-3-(4-borono-2-fluorophenyl)propanoic acid
SMILESNC(Cc1ccc(B(O)O)cc1F)C(=O)O
InChIInChI=1S/C9H11BFNO4/c11-7-4-6(10(15)16)2-1-5(7)3-8(12)9(13)14/h1-2,4,8,15-16H,3,12H2,(H,13,14)
InChIKeyGGGVVBGRTWMSPX-UHFFFAOYSA-N
XLogP-1.54
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.00
LogP ≤ 5-1.54
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

(2R)-2-amino-3-(5-borono-2-chlorophenyl)propanoic acid
CID 167431302
(2S)-2-amino-3-(2-fluorophenyl)propanoic acid
CID 716319
(2S)-2-amino-3-[2-fluoro-4-(trifluoromethoxy)phenyl]propanoic acid
CID 97109406
bis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate
CID 78291296
(2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid;hydrate
CID 66764594
2-amino-3-(4-borono-2-fluorophenyl)-2-methylpropanoic acid
CID 175991442
(2S)-2-amino-3-(2,4-difluoro-3-iodophenyl)propanoic acid
CID 90411427
2-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 14211589
(2S)-2-amino-3-(2-fluoro-5-iodophenyl)propanoic acid
CID 130612428
2-amino-3-(4-chloro-2-hydroxyphenyl)propanoic acid
CID 82613831
2-amino-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid
CID 117370022
2-amino-3-(3-fluoro-4-pyridinyl)propanoic acid
CID 55267324

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-borono-2-fluorophenyl)propanoic acid?
The IUPAC name of 2-amino-3-(4-borono-2-fluorophenyl)propanoic acid (CID 10092781) is 2-amino-3-(4-borono-2-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-borono-2-fluorophenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(4-borono-2-fluorophenyl)propanoic acid is NC(Cc1ccc(B(O)O)cc1F)C(=O)O.
What is the InChIKey of 2-amino-3-(4-borono-2-fluorophenyl)propanoic acid?
The InChIKey is GGGVVBGRTWMSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BFNO4/c11-7-4-6(10(15)16)2-1-5(7)3-8(12)9(13)14/h1-2,4,8,15-16H,3,12H2,(H,13,14).
What are the key properties of 2-amino-3-(4-borono-2-fluorophenyl)propanoic acid?
2-amino-3-(4-borono-2-fluorophenyl)propanoic acid has a molecular weight of 227.00 g/mol, XLogP of -1.54, 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)propanoic acid is sourced from PubChem (CID 10092781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).