methyl4-[[(1S)-1-(benzyloxycarbonylamino)-2-methyl-propyl]-(4-methoxycarbonylphenoxy)phosphoryl]oxybenzoate
Inhibitor information
- CovInDB Inhibitor
- CI003011
- Name
- methyl4-[[(1S)-1-(benzyloxycarbonylamino)-2-methyl-propyl]-(4-methoxycarbonylphenoxy)phosphoryl]oxybenzoate
- Molecular Formula
- C28H30NO9P
- Molecular Weight
- 555.17 g/mol
- Structure
-
- IUPAC Name
- methyl4-[[(1S)-1-(benzyloxycarbonylamino)-2-methyl-propyl]-(4-methoxycarbonylphenoxy)phosphoryl]oxybenzoate
- InChI
- InChI=1S/C28H30NO9P/c1-19(2)25(29-28(32)36-18-20-8-6-5-7-9-20)39(33,37-23-14-10-21(11-15-23)26(30)34-3)38-24-16-12-22(13-17-24)27(31)35-4/h5-17,19,25H,18H2,1-4H3,(H,29,32)/t25-/m0/s1
- InChI Key
- LFQRFKFVJHEFRU-VWLOTQADSA-N
- Canonical SMILES
- COC(=O)c1ccc(OP(=O)(Oc2ccc(C(=O)OC)cc2)[C@H](NC(=O)OCc2ccccc2)C(C)C)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
555.17 g/mol
Computed by RDKit
- logP
-
3.98
Computed by ALOGPS
- logS
-
-6.07
Computed by ALOGPS
- Heavy Atom Count
-
39
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
-
11
Computed by RDKit
- Topological Polar Surface Area
-
126.46 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.