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

C23H22Cl2N2O4 — CID 90357687

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

2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyanobutyl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 90357687) has the molecular formula C23H22Cl2N2O4 and a molecular weight of 461.35 g/mol. Its IUPAC name is 2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyanobutyl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyanobutyl]-3-oxomorpholin-2-yl]acetic acid
• PubChem CID: 90357687
• Molecular Formula: C23H22Cl2N2O4
• Molecular Weight: 461.35 g/mol
• Exact Mass: 460.10
• IUPAC Name: 2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyanobutyl]-3-oxomorpholin-2-yl]acetic acid
• SMILES: CCC[C@@H](C#N)N1C(=O)[C@H](CC(=O)O)O[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C23H22Cl2N2O4/c1-2-4-18(13-26)27-21(14-7-9-16(24)10-8-14)22(15-5-3-6-17(25)11-15)31-19(23(27)30)12-20(28)29/h3,5-11,18-19,21-22H,2,4,12H2,1H3,(H,28,29)/t18-,19-,21+,22-/m0/s1
• InChIKey: XKUYNNZACAGYEX-MPJJRAAHSA-N
• XLogP: 5.17
• TPSA: 90.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.35
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyanobutyl]-3-oxomorpholin-2-yl]acetic acid (CID 90357687) is 2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyanobutyl]-3-oxomorpholin-2-yl]acetic acid.

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

The canonical SMILES for 2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyanobutyl]-3-oxomorpholin-2-yl]acetic acid is CCC[C@@H](C#N)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,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyanobutyl]-3-oxomorpholin-2-yl]acetic acid?

The InChIKey is XKUYNNZACAGYEX-MPJJRAAHSA-N. The full InChI is InChI=1S/C23H22Cl2N2O4/c1-2-4-18(13-26)27-21(14-7-9-16(24)10-8-14)22(15-5-3-6-17(25)11-15)31-19(23(27)30)12-20(28)29/h3,5-11,18-19,21-22H,2,4,12H2,1H3,(H,28,29)/t18-,19-,21+,22-/m0/s1.

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

2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyanobutyl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 461.35 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyanobutyl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 90357687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).