3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(morpholine-4-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid

C25H26Cl2N2O8 — CID 11261395

About 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(morpholine-4-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid

3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(morpholine-4-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid (PubChem CID 11261395) has the molecular formula C25H26Cl2N2O8 and a molecular weight of 553.40 g/mol. Its IUPAC name is 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(morpholine-4-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(morpholine-4-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid
• PubChem CID: 11261395
• Molecular Formula: C25H26Cl2N2O8
• Molecular Weight: 553.40 g/mol
• Exact Mass: 552.11
• IUPAC Name: 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(morpholine-4-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid
• SMILES: O=C(O)C(Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)C1OCOC1C(=O)N1CCOCC1
• InChI: InChI=1S/C25H26Cl2N2O8/c26-18-2-1-3-19(27)17(18)13-35-16-6-4-15(5-7-16)12-20(25(32)33)28-23(30)21-22(37-14-36-21)24(31)29-8-10-34-11-9-29/h1-7,20-22H,8-14H2,(H,28,30)(H,32,33)
• InChIKey: OTWJLJYWUZTQLW-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.40
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(morpholine-4-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(morpholine-4-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid (CID 11261395) is 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(morpholine-4-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(morpholine-4-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(morpholine-4-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid is O=C(O)C(Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)C1OCOC1C(=O)N1CCOCC1.

What is the InChIKey of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(morpholine-4-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid?

The InChIKey is OTWJLJYWUZTQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O8/c26-18-2-1-3-19(27)17(18)13-35-16-6-4-15(5-7-16)12-20(25(32)33)28-23(30)21-22(37-14-36-21)24(31)29-8-10-34-11-9-29/h1-7,20-22H,8-14H2,(H,28,30)(H,32,33).

What are the key properties of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(morpholine-4-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid?

3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(morpholine-4-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid has a molecular weight of 553.40 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(morpholine-4-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11261395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).