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

C26H29Cl2F2NO6S — CID 71515459

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

2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-6-(3-chloro-5-fluorophenyl)-5-(4-chloro-3-fluorophenyl)-3-oxomorpholin-2-yl]acetic acid (PubChem CID 71515459) has the molecular formula C26H29Cl2F2NO6S and a molecular weight of 592.49 g/mol. Its IUPAC name is 2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-6-(3-chloro-5-fluorophenyl)-5-(4-chloro-3-fluorophenyl)-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-6-(3-chloro-5-fluorophenyl)-5-(4-chloro-3-fluorophenyl)-3-oxomorpholin-2-yl]acetic acid
• PubChem CID: 71515459
• Molecular Formula: C26H29Cl2F2NO6S
• Molecular Weight: 592.49 g/mol
• Exact Mass: 591.11
• IUPAC Name: 2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-6-(3-chloro-5-fluorophenyl)-5-(4-chloro-3-fluorophenyl)-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](c2cc(F)cc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C26H29Cl2F2NO6S/c1-5-18(13-38(35,36)26(2,3)4)31-23(14-6-7-19(28)20(30)10-14)24(15-8-16(27)11-17(29)9-15)37-21(25(31)34)12-22(32)33/h6-11,18,21,23-24H,5,12-13H2,1-4H3,(H,32,33)/t18-,21+,23+,24+/m0/s1
• InChIKey: SVLNSANZGQUVRH-DYJHZFTCSA-N
• XLogP: 5.75
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.49
LogP ≤ 5	5.75
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]-6-(3-chloro-5-fluorophenyl)-5-(4-chloro-3-fluorophenyl)-3-oxomorpholin-2-yl]acetic acid?

The IUPAC name of 2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-6-(3-chloro-5-fluorophenyl)-5-(4-chloro-3-fluorophenyl)-3-oxomorpholin-2-yl]acetic acid (CID 71515459) is 2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-6-(3-chloro-5-fluorophenyl)-5-(4-chloro-3-fluorophenyl)-3-oxomorpholin-2-yl]acetic acid.

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

The canonical SMILES for 2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-6-(3-chloro-5-fluorophenyl)-5-(4-chloro-3-fluorophenyl)-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](c2cc(F)cc(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]-6-(3-chloro-5-fluorophenyl)-5-(4-chloro-3-fluorophenyl)-3-oxomorpholin-2-yl]acetic acid?

The InChIKey is SVLNSANZGQUVRH-DYJHZFTCSA-N. The full InChI is InChI=1S/C26H29Cl2F2NO6S/c1-5-18(13-38(35,36)26(2,3)4)31-23(14-6-7-19(28)20(30)10-14)24(15-8-16(27)11-17(29)9-15)37-21(25(31)34)12-22(32)33/h6-11,18,21,23-24H,5,12-13H2,1-4H3,(H,32,33)/t18-,21+,23+,24+/m0/s1.

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

2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-6-(3-chloro-5-fluorophenyl)-5-(4-chloro-3-fluorophenyl)-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 592.49 g/mol, XLogP of 5.75, 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]-6-(3-chloro-5-fluorophenyl)-5-(4-chloro-3-fluorophenyl)-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 71515459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).