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

C26H30Cl2FNO6S — CID 89490541

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

2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid (PubChem CID 89490541) has the molecular formula C26H30Cl2FNO6S and a molecular weight of 574.50 g/mol. Its IUPAC name is 2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
• PubChem CID: 89490541
• Molecular Formula: C26H30Cl2FNO6S
• Molecular Weight: 574.50 g/mol
• Exact Mass: 573.12
• IUPAC Name: 2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-3-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)c(F)c1
• InChI: InChI=1S/C26H30Cl2FNO6S/c1-5-18(14-37(34,35)26(2,3)4)30-23(15-9-10-19(28)20(29)12-15)24(16-7-6-8-17(27)11-16)36-21(25(30)33)13-22(31)32/h6-12,18,21,23-24H,5,13-14H2,1-4H3,(H,31,32)/t18-,21+,23+,24+/m0/s1
• InChIKey: RWQMTOVBGSSKNT-DYJHZFTCSA-N
• XLogP: 5.61
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.50
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid (CID 89490541) is 2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid.

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

The canonical SMILES for 2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-3-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)c(F)c1.

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

The InChIKey is RWQMTOVBGSSKNT-DYJHZFTCSA-N. The full InChI is InChI=1S/C26H30Cl2FNO6S/c1-5-18(14-37(34,35)26(2,3)4)30-23(15-9-10-19(28)20(29)12-15)24(16-7-6-8-17(27)11-16)36-21(25(30)33)13-22(31)32/h6-12,18,21,23-24H,5,13-14H2,1-4H3,(H,31,32)/t18-,21+,23+,24+/m0/s1.

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

2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 574.50 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 89490541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).