2-[(2S,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid

C52H60Cl4F2N2O12S2 — CID 157246805

About 2-[(2S,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid

2-[(2S,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid (PubChem CID 157246805) has the molecular formula C52H60Cl4F2N2O12S2 and a molecular weight of 1149.00 g/mol. Its IUPAC name is 2-[(2S,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
• PubChem CID: 157246805
• Molecular Formula: C52H60Cl4F2N2O12S2
• Molecular Weight: 1149.00 g/mol
• Exact Mass: 1146.23
• IUPAC Name: 2-[(2S,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
• SMILES: CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1F.CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1F
• InChI: InChI=1S/2C26H30Cl2FNO6S/c2*1-5-18(14-37(34,35)26(2,3)4)30-23(19-10-9-17(28)12-20(19)29)24(15-7-6-8-16(27)11-15)36-21(25(30)33)13-22(31)32/h2*6-12,18,21,23-24H,5,13-14H2,1-4H3,(H,31,32)/t18-,21+,23+,24+;18-,21-,23+,24+/m00/s1
• InChIKey: AVWIVHZYLYEOGY-PDJOMQOCSA-N
• XLogP: 11.22
• TPSA: 201.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1149.00
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid (CID 157246805) is 2-[(2S,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid.

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

The canonical SMILES for 2-[(2S,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid is CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1F.CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1F.

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

The InChIKey is AVWIVHZYLYEOGY-PDJOMQOCSA-N. The full InChI is InChI=1S/2C26H30Cl2FNO6S/c2*1-5-18(14-37(34,35)26(2,3)4)30-23(19-10-9-17(28)12-20(19)29)24(15-7-6-8-16(27)11-15)36-21(25(30)33)13-22(31)32/h2*6-12,18,21,23-24H,5,13-14H2,1-4H3,(H,31,32)/t18-,21+,23+,24+;18-,21-,23+,24+/m00/s1.

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

2-[(2S,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 1149.00 g/mol, XLogP of 11.22, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 157246805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).