2-azaniumyl-3-(4-boronophenyl)propanoate

C9H12BNO4 — CID 15403084

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IUPAC2-azaniumyl-3-(4-boronophenyl)propanoate
SMILES[NH3+]C(Cc1ccc(B(O)O)cc1)C(=O)[O-]
InChIInChI=1S/C9H12BNO4/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15/h1-4,8,14-15H,5,11H2,(H,12,13)
InChIKeyNFIVJOSXJDORSP-UHFFFAOYSA-N
MW209.01 g/mol
LogP-3.73
Rot. Bonds4

About 2-azaniumyl-3-(4-boronophenyl)propanoate

2-azaniumyl-3-(4-boronophenyl)propanoate (PubChem CID 15403084) has the molecular formula C9H12BNO4 and a molecular weight of 209.01 g/mol. Its IUPAC name is 2-azaniumyl-3-(4-boronophenyl)propanoate.

Molecular Properties

Compound Name2-azaniumyl-3-(4-boronophenyl)propanoate
PubChem CID15403084
Molecular FormulaC9H12BNO4
Molecular Weight209.01 g/mol
Exact Mass209.09
IUPAC Name2-azaniumyl-3-(4-boronophenyl)propanoate
SMILES[NH3+]C(Cc1ccc(B(O)O)cc1)C(=O)[O-]
InChIInChI=1S/C9H12BNO4/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15/h1-4,8,14-15H,5,11H2,(H,12,13)
InChIKeyNFIVJOSXJDORSP-UHFFFAOYSA-N
XLogP-3.73
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.01
LogP ≤ 5-3.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

L-Phenylalanine
CID 6140
Dl-Phenylalanine
CID 994
D-Phenylalanine
CID 71567
p-Fluorophenylalanine
CID 4654
L-Phenylglycine
CID 99291
Endorphenyl
CID 6925665
2-Phenylglycine
CID 3866
DL-alpha-Methylphenylalanine
CID 108055
L-p-Boronophenylalanine
CID 150315
Phenylglycine, D-
CID 70134
4-fluoro-L-phenylalanine
CID 716312
Homophenylalanine, DL-
CID 102530

Frequently Asked Questions

What is the IUPAC name of 2-azaniumyl-3-(4-boronophenyl)propanoate?
The IUPAC name of 2-azaniumyl-3-(4-boronophenyl)propanoate (CID 15403084) is 2-azaniumyl-3-(4-boronophenyl)propanoate.
What is the SMILES notation for 2-azaniumyl-3-(4-boronophenyl)propanoate?
The canonical SMILES for 2-azaniumyl-3-(4-boronophenyl)propanoate is [NH3+]C(Cc1ccc(B(O)O)cc1)C(=O)[O-].
What is the InChIKey of 2-azaniumyl-3-(4-boronophenyl)propanoate?
The InChIKey is NFIVJOSXJDORSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BNO4/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15/h1-4,8,14-15H,5,11H2,(H,12,13).
What are the key properties of 2-azaniumyl-3-(4-boronophenyl)propanoate?
2-azaniumyl-3-(4-boronophenyl)propanoate has a molecular weight of 209.01 g/mol, XLogP of -3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumyl-3-(4-boronophenyl)propanoate is sourced from PubChem (CID 15403084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).