(1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYLBORONIC 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

Benzenoids

Benzene and substituted derivatives

Benzoic acids and derivatives

Calculated Property

kind Value Source
logP 1.22 ALOGPS
logS -4 ALOGPS
Water Solubility 2.97e-02 g/l ALOGPS
logP 2.3 ChemAxon
IUPAC Name 3-[(R)-(dihydroxyboranyl)[2-(thiophen-2-yl)acetamido]methyl]benzoic acid ChemAxon
Traditional IUPAC Name 3-[(R)-(dihydroxyboranyl)[2-(thiophen-2-yl)acetamido]methyl]benzoic acid ChemAxon
Molecular Weight 319.141 ChemAxon
Monoisotopic Weight 319.068573719 ChemAxon
SMILES [H][C@@](NC(=O)CC1=CC=CS1)(B(O)O)C1=CC(=CC=C1)C(O)=O ChemAxon
Molecular Formula C14H14BNO5S ChemAxon
InChI InChI=1S/C14H14BNO5S/c17-12(8-11-5-2-6-22-11)16-13(15(20)21)9-3-1-4-10(7-9)14(18)19/h1-7,13,20-21H,8H2,(H,16,17)(H,18,19)/t13-/m0/s1 ChemAxon
InChIKey InChIKey=HQLQTGGLHBYZSA-ZDUSSCGKSA-N ChemAxon
Polar Surface Area (PSA) 106.86 ChemAxon
Refractivity 76.53 ChemAxon
Polarizability 31.81 ChemAxon
Rotatable Bond Count 6 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 4.03 ChemAxon
pKa (strongest basic) -3 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Beta-lactamase : in Escherichia coli (strain K12)
  • Beta-lactamase TEM : in Escherichia coli
  • Beta-lactamase : in Escherichia coli