2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid

C28H26Cl2N2O5 — CID 110077275

About 2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid

2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid (PubChem CID 110077275) has the molecular formula C28H26Cl2N2O5 and a molecular weight of 541.43 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid
• PubChem CID: 110077275
• Molecular Formula: C28H26Cl2N2O5
• Molecular Weight: 541.43 g/mol
• Exact Mass: 540.12
• IUPAC Name: 2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid
• SMILES: O=C(O)CN(CCc1cccc(Cl)c1)C(=O)[C@@H]1OCC(=O)N(Cc2cccc(Cl)c2)[C@@H]1c1ccccc1
• InChI: InChI=1S/C28H26Cl2N2O5/c29-22-10-4-6-19(14-22)12-13-31(17-25(34)35)28(36)27-26(21-8-2-1-3-9-21)32(24(33)18-37-27)16-20-7-5-11-23(30)15-20/h1-11,14-15,26-27H,12-13,16-18H2,(H,34,35)/t26-,27-/m1/s1
• InChIKey: CTRDZBYNHYLHML-KAYWLYCHSA-N
• XLogP: 4.62
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.43
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid?

The IUPAC name of 2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid (CID 110077275) is 2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid is O=C(O)CN(CCc1cccc(Cl)c1)C(=O)[C@@H]1OCC(=O)N(Cc2cccc(Cl)c2)[C@@H]1c1ccccc1.

What is the InChIKey of 2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid?

The InChIKey is CTRDZBYNHYLHML-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H26Cl2N2O5/c29-22-10-4-6-19(14-22)12-13-31(17-25(34)35)28(36)27-26(21-8-2-1-3-9-21)32(24(33)18-37-27)16-20-7-5-11-23(30)15-20/h1-11,14-15,26-27H,12-13,16-18H2,(H,34,35)/t26-,27-/m1/s1.

What are the key properties of 2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid?

2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid has a molecular weight of 541.43 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 110077275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).