2-amino-3-(5-borono-2-pyridinyl)-2-methylpropanoic acid

C9H13BN2O4 — CID 174236446

IUPAC2-amino-3-(5-borono-2-pyridinyl)-2-methylpropanoic acid
SMILESCC(N)(Cc1ccc(B(O)O)cn1)C(=O)O
InChIInChI=1S/C9H13BN2O4/c1-9(11,8(13)14)4-7-3-2-6(5-12-7)10(15)16/h2-3,5,15-16H,4,11H2,1H3,(H,13,14)
InChIKeyWLFRSXZTKHELTC-UHFFFAOYSA-N
MW224.03 g/mol
LogP-1.89
Rot. Bonds4

About 2-amino-3-(5-borono-2-pyridinyl)-2-methylpropanoic acid

2-amino-3-(5-borono-2-pyridinyl)-2-methylpropanoic acid (PubChem CID 174236446) has the molecular formula C9H13BN2O4 and a molecular weight of 224.03 g/mol. Its IUPAC name is 2-amino-3-(5-borono-2-pyridinyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-borono-2-pyridinyl)-2-methylpropanoic acid
PubChem CID174236446
Molecular FormulaC9H13BN2O4
Molecular Weight224.03 g/mol
Exact Mass224.10
IUPAC Name2-amino-3-(5-borono-2-pyridinyl)-2-methylpropanoic acid
SMILESCC(N)(Cc1ccc(B(O)O)cn1)C(=O)O
InChIInChI=1S/C9H13BN2O4/c1-9(11,8(13)14)4-7-3-2-6(5-12-7)10(15)16/h2-3,5,15-16H,4,11H2,1H3,(H,13,14)
InChIKeyWLFRSXZTKHELTC-UHFFFAOYSA-N
XLogP-1.89
TPSA116.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.03
LogP ≤ 5-1.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-borono-2-pyridinyl)-2-methylpropanoic acid?
The IUPAC name of 2-amino-3-(5-borono-2-pyridinyl)-2-methylpropanoic acid (CID 174236446) is 2-amino-3-(5-borono-2-pyridinyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-amino-3-(5-borono-2-pyridinyl)-2-methylpropanoic acid?
The canonical SMILES for 2-amino-3-(5-borono-2-pyridinyl)-2-methylpropanoic acid is CC(N)(Cc1ccc(B(O)O)cn1)C(=O)O.
What is the InChIKey of 2-amino-3-(5-borono-2-pyridinyl)-2-methylpropanoic acid?
The InChIKey is WLFRSXZTKHELTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BN2O4/c1-9(11,8(13)14)4-7-3-2-6(5-12-7)10(15)16/h2-3,5,15-16H,4,11H2,1H3,(H,13,14).
What are the key properties of 2-amino-3-(5-borono-2-pyridinyl)-2-methylpropanoic acid?
2-amino-3-(5-borono-2-pyridinyl)-2-methylpropanoic acid has a molecular weight of 224.03 g/mol, XLogP of -1.89, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-borono-2-pyridinyl)-2-methylpropanoic acid is sourced from PubChem (CID 174236446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).