[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]boronic acid

CovInDB Inhibitor

CI006007

Name

[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]boronic acid

Molecular Formula

C₁₄H₁₉BCl₂N₂O₄

Molecular Weight

360.0814928 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]boronic acid

InChI

InChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1

InChI Key

MXAYKZJJDUDWDS-LBPRGKRZSA-N

Canonical SMILES

CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O

Cocrystal structures

5LF7

Molecular Weight

360.0814928 g/mol

Computed by RDKit

logP

1.633

Computed by ALOGPS

logS

-2.554

Computed by ALOGPS

Heavy Atom Count

23

Computed by RDKit

Ring Count

1

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

98.66 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.