2-[(2S,5R,6R)-4-[(2S)-1-tert-butylsulfonyl-4,4,4-trifluorobutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid

C26H28Cl2F3NO6S — CID 89490573

About 2-[(2S,5R,6R)-4-[(2S)-1-tert-butylsulfonyl-4,4,4-trifluorobutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid

2-[(2S,5R,6R)-4-[(2S)-1-tert-butylsulfonyl-4,4,4-trifluorobutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid (PubChem CID 89490573) has the molecular formula C26H28Cl2F3NO6S and a molecular weight of 610.48 g/mol. Its IUPAC name is 2-[(2S,5R,6R)-4-[(2S)-1-tert-butylsulfonyl-4,4,4-trifluorobutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,6R)-4-[(2S)-1-tert-butylsulfonyl-4,4,4-trifluorobutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
• PubChem CID: 89490573
• Molecular Formula: C26H28Cl2F3NO6S
• Molecular Weight: 610.48 g/mol
• Exact Mass: 609.10
• IUPAC Name: 2-[(2S,5R,6R)-4-[(2S)-1-tert-butylsulfonyl-4,4,4-trifluorobutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
• SMILES: CC(C)(C)S(=O)(=O)C[C@H](CC(F)(F)F)N1C(=O)[C@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C26H28Cl2F3NO6S/c1-25(2,3)39(36,37)14-19(13-26(29,30)31)32-22(15-7-9-17(27)10-8-15)23(16-5-4-6-18(28)11-16)38-20(24(32)35)12-21(33)34/h4-11,19-20,22-23H,12-14H2,1-3H3,(H,33,34)/t19-,20-,22+,23+/m0/s1
• InChIKey: QDAZICLIUIVSJD-JFJDKTSWSA-N
• XLogP: 6.01
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.48
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,5R,6R)-4-[(2S)-1-tert-butylsulfonyl-4,4,4-trifluorobutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid (CID 89490573) is 2-[(2S,5R,6R)-4-[(2S)-1-tert-butylsulfonyl-4,4,4-trifluorobutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid.

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

The canonical SMILES for 2-[(2S,5R,6R)-4-[(2S)-1-tert-butylsulfonyl-4,4,4-trifluorobutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid is CC(C)(C)S(=O)(=O)C[C@H](CC(F)(F)F)N1C(=O)[C@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is QDAZICLIUIVSJD-JFJDKTSWSA-N. The full InChI is InChI=1S/C26H28Cl2F3NO6S/c1-25(2,3)39(36,37)14-19(13-26(29,30)31)32-22(15-7-9-17(27)10-8-15)23(16-5-4-6-18(28)11-16)38-20(24(32)35)12-21(33)34/h4-11,19-20,22-23H,12-14H2,1-3H3,(H,33,34)/t19-,20-,22+,23+/m0/s1.

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

2-[(2S,5R,6R)-4-[(2S)-1-tert-butylsulfonyl-4,4,4-trifluorobutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 610.48 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,6R)-4-[(2S)-1-tert-butylsulfonyl-4,4,4-trifluorobutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 89490573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).