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

C27H30Cl2N2O8 — CID 11284655

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

3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-[(4-hydroxycyclohexyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid (PubChem CID 11284655) has the molecular formula C27H30Cl2N2O8 and a molecular weight of 581.45 g/mol. Its IUPAC name is 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-[(4-hydroxycyclohexyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-[(4-hydroxycyclohexyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid
• PubChem CID: 11284655
• Molecular Formula: C27H30Cl2N2O8
• Molecular Weight: 581.45 g/mol
• Exact Mass: 580.14
• IUPAC Name: 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-[(4-hydroxycyclohexyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid
• SMILES: O=C(O)C(Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)C1OCOC1C(=O)NC1CCC(O)CC1
• InChI: InChI=1S/C27H30Cl2N2O8/c28-20-2-1-3-21(29)19(20)13-37-18-10-4-15(5-11-18)12-22(27(35)36)31-26(34)24-23(38-14-39-24)25(33)30-16-6-8-17(32)9-7-16/h1-5,10-11,16-17,22-24,32H,6-9,12-14H2,(H,30,33)(H,31,34)(H,35,36)
• InChIKey: AWMBLKNDDYLLEG-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 143.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.45
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-[(4-hydroxycyclohexyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid (CID 11284655) is 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-[(4-hydroxycyclohexyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid.

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

The canonical SMILES for 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-[(4-hydroxycyclohexyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid is O=C(O)C(Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)C1OCOC1C(=O)NC1CCC(O)CC1.

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

The InChIKey is AWMBLKNDDYLLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N2O8/c28-20-2-1-3-21(29)19(20)13-37-18-10-4-15(5-11-18)12-22(27(35)36)31-26(34)24-23(38-14-39-24)25(33)30-16-6-8-17(32)9-7-16/h1-5,10-11,16-17,22-24,32H,6-9,12-14H2,(H,30,33)(H,31,34)(H,35,36).

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

3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-[(4-hydroxycyclohexyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid has a molecular weight of 581.45 g/mol, XLogP of 2.85, 10 rotatable bonds, 4 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-[(4-hydroxycyclohexyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11284655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).