[(2R,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methylcarbamic acid

C26H32Cl2N2O6S — CID 90341970

About [(2R,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methylcarbamic acid

[(2R,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methylcarbamic acid (PubChem CID 90341970) has the molecular formula C26H32Cl2N2O6S and a molecular weight of 571.52 g/mol. Its IUPAC name is [(2R,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methylcarbamic acid.

Molecular Properties

• Compound Name: [(2R,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methylcarbamic acid
• PubChem CID: 90341970
• Molecular Formula: C26H32Cl2N2O6S
• Molecular Weight: 571.52 g/mol
• Exact Mass: 570.14
• IUPAC Name: [(2R,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methylcarbamic acid
• SMILES: CCC(CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@H](CNC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C26H32Cl2N2O6S/c1-5-20(15-37(34,35)26(2,3)4)30-22(16-9-11-18(27)12-10-16)23(17-7-6-8-19(28)13-17)36-21(24(30)31)14-29-25(32)33/h6-13,20-23,29H,5,14-15H2,1-4H3,(H,32,33)/t20?,21-,22-,23-/m1/s1
• InChIKey: BOBKMOWTHCUQFE-DYJXVCGVSA-N
• XLogP: 5.26
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.52
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methylcarbamic acid?

The IUPAC name of [(2R,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methylcarbamic acid (CID 90341970) is [(2R,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methylcarbamic acid.

What is the SMILES notation for [(2R,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methylcarbamic acid?

The canonical SMILES for [(2R,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methylcarbamic acid is CCC(CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@H](CNC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of [(2R,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methylcarbamic acid?

The InChIKey is BOBKMOWTHCUQFE-DYJXVCGVSA-N. The full InChI is InChI=1S/C26H32Cl2N2O6S/c1-5-20(15-37(34,35)26(2,3)4)30-22(16-9-11-18(27)12-10-16)23(17-7-6-8-19(28)13-17)36-21(24(30)31)14-29-25(32)33/h6-13,20-23,29H,5,14-15H2,1-4H3,(H,32,33)/t20?,21-,22-,23-/m1/s1.

What are the key properties of [(2R,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methylcarbamic acid?

[(2R,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methylcarbamic acid has a molecular weight of 571.52 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methylcarbamic acid is sourced from PubChem (CID 90341970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).