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

C23H24Cl2N2O5 — CID 118632030

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

2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-formamidobutyl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 118632030) has the molecular formula C23H24Cl2N2O5 and a molecular weight of 479.36 g/mol. Its IUPAC name is 2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-formamidobutyl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-formamidobutyl]-3-oxomorpholin-2-yl]acetic acid
• PubChem CID: 118632030
• Molecular Formula: C23H24Cl2N2O5
• Molecular Weight: 479.36 g/mol
• Exact Mass: 478.11
• IUPAC Name: 2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-formamidobutyl]-3-oxomorpholin-2-yl]acetic acid
• SMILES: CCC[C@H](NC=O)N1C(=O)[C@H](CC(=O)O)O[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C23H24Cl2N2O5/c1-2-4-19(26-13-28)27-21(14-7-9-16(24)10-8-14)22(15-5-3-6-17(25)11-15)32-18(23(27)31)12-20(29)30/h3,5-11,13,18-19,21-22H,2,4,12H2,1H3,(H,26,28)(H,29,30)/t18-,19+,21+,22-/m0/s1
• InChIKey: LUBKNHLPNOOQPS-PSBKLILYSA-N
• XLogP: 4.35
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.36
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-formamidobutyl]-3-oxomorpholin-2-yl]acetic acid (CID 118632030) is 2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-formamidobutyl]-3-oxomorpholin-2-yl]acetic acid.

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

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

The InChIKey is LUBKNHLPNOOQPS-PSBKLILYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O5/c1-2-4-19(26-13-28)27-21(14-7-9-16(24)10-8-14)22(15-5-3-6-17(25)11-15)32-18(23(27)31)12-20(29)30/h3,5-11,13,18-19,21-22H,2,4,12H2,1H3,(H,26,28)(H,29,30)/t18-,19+,21+,22-/m0/s1.

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

2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-formamidobutyl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 479.36 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 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-[(1R)-1-formamidobutyl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 118632030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).