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

C27H30Cl2FNO6S — CID 89490608

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

2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid (PubChem CID 89490608) has the molecular formula C27H30Cl2FNO6S and a molecular weight of 586.51 g/mol. Its IUPAC name is 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
• PubChem CID: 89490608
• Molecular Formula: C27H30Cl2FNO6S
• Molecular Weight: 586.51 g/mol
• Exact Mass: 585.12
• IUPAC Name: 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
• SMILES: CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@H](CC(=O)O)O[C@H](c2ccc(F)c(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H30Cl2FNO6S/c1-27(2,3)38(35,36)14-21(15-4-5-15)31-24(16-6-9-18(28)10-7-16)25(17-8-11-20(30)19(29)12-17)37-22(26(31)34)13-23(32)33/h6-12,15,21-22,24-25H,4-5,13-14H2,1-3H3,(H,32,33)/t21-,22+,24-,25-/m1/s1
• InChIKey: RYULJZOOZBMUNA-PEISPCAHSA-N
• XLogP: 5.61
• 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	586.51
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid (CID 89490608) is 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid.

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

The canonical SMILES for 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid is CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@H](CC(=O)O)O[C@H](c2ccc(F)c(Cl)c2)[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is RYULJZOOZBMUNA-PEISPCAHSA-N. The full InChI is InChI=1S/C27H30Cl2FNO6S/c1-27(2,3)38(35,36)14-21(15-4-5-15)31-24(16-6-9-18(28)10-7-16)25(17-8-11-20(30)19(29)12-17)37-22(26(31)34)13-23(32)33/h6-12,15,21-22,24-25H,4-5,13-14H2,1-3H3,(H,32,33)/t21-,22+,24-,25-/m1/s1.

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

2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 586.51 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-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 89490608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).