[(1R)-1-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid
Inhibitor information
- CovInDB Inhibitor
- CI006012
- Name
- [(1R)-1-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid
- Molecular Formula
- C22H29BN2O5
- Molecular Weight
- 412.2169524 g/mol
- Structure
-
- IUPAC Name
- [(1R)-1-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid
- InChI
- InChI=1S/C22H29BN2O5/c1-15(2)13-20(23(28)29)25-22(27)19(14-16-7-5-4-6-8-16)24-21(26)17-9-11-18(30-3)12-10-17/h4-12,15,19-20,28-29H,13-14H2,1-3H3,(H,24,26)(H,25,27)/t19-,20-/m0/s1
- InChI Key
- APNFWTDCASFEPN-PMACEKPBSA-N
- Canonical SMILES
- COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
412.2169524 g/mol
Computed by RDKit
- logP
-
2.457
Computed by ALOGPS
- logS
-
-3.412
Computed by ALOGPS
- Heavy Atom Count
-
30
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
10
Computed by RDKit
- Topological Polar Surface Area
-
107.89 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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