2-(4-Benzyloxycarbonylamino-1,1,3-trioxo-1lambda*6*-isothiazolidin-2-yl)-3-methyl-butyric acid tert-butyl ester

ID: ALA66853

Chembl Id: CHEMBL66853

PubChem CID: 44307048

Max Phase: Preclinical

Molecular Formula: C20H28N2O7S

Molecular Weight: 440.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C(C(=O)OC(C)(C)C)N1C(=O)C(NC(=O)OCc2ccccc2)CS1(=O)=O

Standard InChI:  InChI=1S/C20H28N2O7S/c1-13(2)16(18(24)29-20(3,4)5)22-17(23)15(12-30(22,26)27)21-19(25)28-11-14-9-7-6-8-10-14/h6-10,13,15-16H,11-12H2,1-5H3,(H,21,25)

Standard InChI Key:  IMLNVGDSKZYRPP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA66853

   Tert-butyl 3-methyl-2-[1,1,3-trioxo-4-(phenylmethoxycarbonylamino)-1,2-thiazolidin-2-yl]butanoate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 440.52

Molecular Weight (Monoisotopic): 440.1617

AlogP: 1.82

#Rotatable Bonds: 6

Polar Surface Area: 119.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.14

CX Basic pKa: ┄

CX LogP: 2.24

CX LogD: 2.24

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -0.63

References

1. Chen Z, Demuth TP, Wireko FC..  (2001)  Stereoselective synthesis and antibacterial evaluation of 4-amido-isothiazolidinone oxides.,  11  (16): [PMID:11514150] [10.1016/s0960-894x(01)00409-7]

Source

Source(1):

• Scientific Literature