(1R)-1-(2-thienylacetylamino)-1-phenylmethylboronic acid

Status : experimental

Description

(1R)-1-(2-thienylacetylamino)-1-phenylmethylboronic acid is a solid. This compound belongs to the benzenes and substituted derivatives. These are aromatic compounds containing at least one benzene ring. This medication targets the protein beta-lactamase.

Chemical Classification

This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Benzene and substituted derivatives

Organic compounds

Benzenoids

Benzene and substituted derivatives

Calculated Property

kind Value Source
logP 1.78 ALOGPS
logS -3.9 ALOGPS
Water Solubility 3.73e-02 g/l ALOGPS
logP 2.78 ChemAxon
IUPAC Name [(R)-phenyl[2-(thiophen-2-yl)acetamido]methyl]boronic acid ChemAxon
Traditional IUPAC Name (R)-phenyl[2-(thiophen-2-yl)acetamido]methylboronic acid ChemAxon
Molecular Weight 275.131 ChemAxon
Monoisotopic Weight 275.078744475 ChemAxon
SMILES [H][C@@](NC(=O)CC1=CC=CS1)(B(O)O)C1=CC=CC=C1 ChemAxon
Molecular Formula C13H14BNO3S ChemAxon
InChI InChI=1S/C13H14BNO3S/c16-12(9-11-7-4-8-19-11)15-13(14(17)18)10-5-2-1-3-6-10/h1-8,13,17-18H,9H2,(H,15,16)/t13-/m0/s1 ChemAxon
InChIKey InChIKey=LGJCDEZMANATFA-ZDUSSCGKSA-N ChemAxon
Polar Surface Area (PSA) 69.56 ChemAxon
Refractivity 69.27 ChemAxon
Polarizability 28.59 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 12.72 ChemAxon
pKa (strongest basic) -3 ChemAxon
Physiological Charge 0 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)