1(R)-1-Acetamido-2-(3-Carboxyphenyl)Ethyl Boronic Acid

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.

Benzoic acids

Organic compounds


Benzene and substituted derivatives

Benzoic acids and derivatives

Calculated Property

kind Value Source
logP 0.02 ALOGPS
logS -2.7 ALOGPS
Water Solubility 4.91e-01 g/l ALOGPS
logP 0.88 ChemAxon
IUPAC Name 3-[(2R)-2-(dihydroxyboranyl)-2-acetamidoethyl]benzoic acid ChemAxon
Traditional IUPAC Name 3-[(2R)-2-(dihydroxyboranyl)-2-acetamidoethyl]benzoic acid ChemAxon
Molecular Weight 251.044 ChemAxon
Monoisotopic Weight 251.096503029 ChemAxon
SMILES [H][C@@](CC1=CC=CC(=C1)C(O)=O)(NC(C)=O)B(O)O ChemAxon
Molecular Formula C11H14BNO5 ChemAxon
InChI InChI=1S/C11H14BNO5/c1-7(14)13-10(12(17)18)6-8-3-2-4-9(5-8)11(15)16/h2-5,10,17-18H,6H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1 ChemAxon
Polar Surface Area (PSA) 106.86 ChemAxon
Refractivity 59.67 ChemAxon
Polarizability 25.27 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 4.04 ChemAxon
pKa (strongest basic) -0.97 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Beta-lactamase TEM : in Salmonella typhi
  • Beta-lactamase TEM : in Escherichia coli