1(R)-1-ACETAMIDO-2-(3-CARBOXY-2-HYDROXYPHENYL)ETHYL BORONIC ACID

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.

Salicylic acids

Organic compounds

Benzenoids

Benzene and substituted derivatives

Benzoic acids and derivatives

Calculated Property

kind Value Source
logP -0.16 ALOGPS
logS -2.6 ALOGPS
Water Solubility 6.80e-01 g/l ALOGPS
logP 1.25 ChemAxon
IUPAC Name 3-[(2R)-2-(dihydroxyboranyl)-2-acetamidoethyl]-2-hydroxybenzoic acid ChemAxon
Traditional IUPAC Name 3-[(2R)-2-(dihydroxyboranyl)-2-acetamidoethyl]-2-hydroxybenzoic acid ChemAxon
Molecular Weight 267.043 ChemAxon
Monoisotopic Weight 267.091417651 ChemAxon
SMILES [H][C@@](CC1=CC=CC(C(O)=O)=C1O)(NC(C)=O)B(O)O ChemAxon
Molecular Formula C11H14BNO6 ChemAxon
InChI InChI=1S/C11H14BNO6/c1-6(14)13-9(12(18)19)5-7-3-2-4-8(10(7)15)11(16)17/h2-4,9,15,18-19H,5H2,1H3,(H,13,14)(H,16,17)/t9-/m0/s1 ChemAxon
InChIKey InChIKey=MSRKDROGGGBNIX-VIFPVBQESA-N ChemAxon
Polar Surface Area (PSA) 127.09 ChemAxon
Refractivity 61.66 ChemAxon
Polarizability 25.96 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 5 ChemAxon
pKa (strongest acidic) 2.76 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 Escherichia coli