4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid

CovInDB Inhibitor

CI006006

Name

4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid

Molecular Formula

C₂₀H₂₃BCl₂N₂O₉

Molecular Weight

516.0873661 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid

InChI

InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-17(29)8-20(34-21,19(31)32)7-16(27)28)25-15(26)9-24-18(30)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,30)(H,25,26)(H,27,28)(H,31,32)/t14-,20?/m0/s1

InChI Key

YTXSYWAKVMZICI-PVCZSOGJSA-N

Canonical SMILES

CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)CC(CC(=O)O)(C(=O)O)O1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

516.0873661 g/mol

Computed by RDKit

logP

1.844

Computed by ALOGPS

logS

-2.272

Computed by ALOGPS

Heavy Atom Count

34

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

168.33 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.