2-acetamido-2-[(2-boronophenyl)methyl]propanedioic acid

C12H14BNO7 — CID 67121053

IUPAC2-acetamido-2-[(2-boronophenyl)methyl]propanedioic acid
SMILESCC(=O)NC(Cc1ccccc1B(O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C12H14BNO7/c1-7(15)14-12(10(16)17,11(18)19)6-8-4-2-3-5-9(8)13(20)21/h2-5,20-21H,6H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyCYSXFXWOTVEICF-UHFFFAOYSA-N
MW295.06 g/mol
LogP-2.05
Rot. Bonds6

About 2-acetamido-2-[(2-boronophenyl)methyl]propanedioic acid

2-acetamido-2-[(2-boronophenyl)methyl]propanedioic acid (PubChem CID 67121053) has the molecular formula C12H14BNO7 and a molecular weight of 295.06 g/mol. Its IUPAC name is 2-acetamido-2-[(2-boronophenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-acetamido-2-[(2-boronophenyl)methyl]propanedioic acid
PubChem CID67121053
Molecular FormulaC12H14BNO7
Molecular Weight295.06 g/mol
Exact Mass295.09
IUPAC Name2-acetamido-2-[(2-boronophenyl)methyl]propanedioic acid
SMILESCC(=O)NC(Cc1ccccc1B(O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C12H14BNO7/c1-7(15)14-12(10(16)17,11(18)19)6-8-4-2-3-5-9(8)13(20)21/h2-5,20-21H,6H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyCYSXFXWOTVEICF-UHFFFAOYSA-N
XLogP-2.05
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.06
LogP ≤ 5-2.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-acetamido-2-[(2-boronophenyl)methyl]propanedioic 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

2-acetamido-2-[(2-nitrophenyl)methyl]propanedioic acid
CID 70088085
2-acetamido-2-[[3-(chloromethyl)phenyl]methyl]propanedioic acid
CID 19803400
CID 157492366
CID 157492366
2-acetamido-3-ethoxy-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid
CID 15081102
2-acetamido-2-(pyridin-4-ylmethyl)propanedioic acid
CID 68898598
2-acetamido-2-(furan-3-ylmethyl)propanedioic acid
CID 14797107
[2-(benzamidomethyl)phenyl]boronic acid
CID 10244067
diethyl 2-acetamido-2-[(2-iodophenyl)methyl]propanedioate
CID 71356886
2-boronobenzoic acid
CID 2733985
2-acetamido-2-(hydroxymethyl)propanedioic acid
CID 44720603
(2R)-2-amino-3-(2-boronophenyl)propanoic acid
CID 131503499
[2-(aminomethyl)phenyl]boronic acid;hydrochloride
CID 46738919

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-[(2-boronophenyl)methyl]propanedioic acid?
The IUPAC name of 2-acetamido-2-[(2-boronophenyl)methyl]propanedioic acid (CID 67121053) is 2-acetamido-2-[(2-boronophenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-acetamido-2-[(2-boronophenyl)methyl]propanedioic acid?
The canonical SMILES for 2-acetamido-2-[(2-boronophenyl)methyl]propanedioic acid is CC(=O)NC(Cc1ccccc1B(O)O)(C(=O)O)C(=O)O.
What is the InChIKey of 2-acetamido-2-[(2-boronophenyl)methyl]propanedioic acid?
The InChIKey is CYSXFXWOTVEICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BNO7/c1-7(15)14-12(10(16)17,11(18)19)6-8-4-2-3-5-9(8)13(20)21/h2-5,20-21H,6H2,1H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-acetamido-2-[(2-boronophenyl)methyl]propanedioic acid?
2-acetamido-2-[(2-boronophenyl)methyl]propanedioic acid has a molecular weight of 295.06 g/mol, XLogP of -2.05, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-[(2-boronophenyl)methyl]propanedioic acid is sourced from PubChem (CID 67121053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).