methyl4-[[(1S)-1-(benzyloxycarbonylamino)-3-methyl-butyl]-(4-methoxycarbonylphenoxy)phosphoryl]oxybenzoate
Inhibitor information
- CovInDB Inhibitor
- CI003028
- Name
- methyl4-[[(1S)-1-(benzyloxycarbonylamino)-3-methyl-butyl]-(4-methoxycarbonylphenoxy)phosphoryl]oxybenzoate
- Molecular Formula
- C29H32NO9P
- Molecular Weight
- 569.18 g/mol
- Structure
-
- IUPAC Name
- methyl4-[[(1S)-1-(benzyloxycarbonylamino)-3-methyl-butyl]-(4-methoxycarbonylphenoxy)phosphoryl]oxybenzoate
- InChI
- InChI=1S/C29H32NO9P/c1-20(2)18-26(30-29(33)37-19-21-8-6-5-7-9-21)40(34,38-24-14-10-22(11-15-24)27(31)35-3)39-25-16-12-23(13-17-25)28(32)36-4/h5-17,20,26H,18-19H2,1-4H3,(H,30,33)/t26-/m0/s1
- InChI Key
- CAAUIFKPBPERHU-SANMLTNESA-N
- Canonical SMILES
- COC(=O)c1ccc(OP(=O)(Oc2ccc(C(=O)OC)cc2)[C@@H](CC(C)C)NC(=O)OCc2ccccc2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
569.18 g/mol
Computed by RDKit
- logP
-
4.28
Computed by ALOGPS
- logS
-
-6.22
Computed by ALOGPS
- Heavy Atom Count
-
40
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
12
Computed by RDKit
- Topological Polar Surface Area
-
126.46 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
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