2-[[carboxy(hydroxy)methyl]-(cyclobutylmethyl)-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]azaniumyl]-2-hydroxyacetate

C27H33F2NO7 — CID 173217745

About 2-[[carboxy(hydroxy)methyl]-(cyclobutylmethyl)-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]azaniumyl]-2-hydroxyacetate

2-[[carboxy(hydroxy)methyl]-(cyclobutylmethyl)-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]azaniumyl]-2-hydroxyacetate (PubChem CID 173217745) has the molecular formula C27H33F2NO7 and a molecular weight of 521.56 g/mol. Its IUPAC name is 2-[[carboxy(hydroxy)methyl]-(cyclobutylmethyl)-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]azaniumyl]-2-hydroxyacetate.

Molecular Properties

• Compound Name: 2-[[carboxy(hydroxy)methyl]-(cyclobutylmethyl)-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]azaniumyl]-2-hydroxyacetate
• PubChem CID: 173217745
• Molecular Formula: C27H33F2NO7
• Molecular Weight: 521.56 g/mol
• Exact Mass: 521.22
• IUPAC Name: 2-[[carboxy(hydroxy)methyl]-(cyclobutylmethyl)-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]azaniumyl]-2-hydroxyacetate
• SMILES: Cc1cccc(C)c1C(COCc1c(F)cccc1F)C[N+](CC1CCC1)(C(O)C(=O)[O-])C(O)C(=O)O
• InChI: InChI=1S/C27H33F2NO7/c1-16-6-3-7-17(2)23(16)19(14-37-15-20-21(28)10-5-11-22(20)29)13-30(24(31)26(33)34,25(32)27(35)36)12-18-8-4-9-18/h3,5-7,10-11,18-19,24-25,31-32H,4,8-9,12-15H2,1-2H3,(H-,33,34,35,36)
• InChIKey: LEVDVJGWCRSWCS-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 127.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.56
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[carboxy(hydroxy)methyl]-(cyclobutylmethyl)-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]azaniumyl]-2-hydroxyacetate?

The IUPAC name of 2-[[carboxy(hydroxy)methyl]-(cyclobutylmethyl)-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]azaniumyl]-2-hydroxyacetate (CID 173217745) is 2-[[carboxy(hydroxy)methyl]-(cyclobutylmethyl)-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]azaniumyl]-2-hydroxyacetate.

What is the SMILES notation for 2-[[carboxy(hydroxy)methyl]-(cyclobutylmethyl)-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]azaniumyl]-2-hydroxyacetate?

The canonical SMILES for 2-[[carboxy(hydroxy)methyl]-(cyclobutylmethyl)-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]azaniumyl]-2-hydroxyacetate is Cc1cccc(C)c1C(COCc1c(F)cccc1F)C[N+](CC1CCC1)(C(O)C(=O)[O-])C(O)C(=O)O.

What is the InChIKey of 2-[[carboxy(hydroxy)methyl]-(cyclobutylmethyl)-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]azaniumyl]-2-hydroxyacetate?

The InChIKey is LEVDVJGWCRSWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2NO7/c1-16-6-3-7-17(2)23(16)19(14-37-15-20-21(28)10-5-11-22(20)29)13-30(24(31)26(33)34,25(32)27(35)36)12-18-8-4-9-18/h3,5-7,10-11,18-19,24-25,31-32H,4,8-9,12-15H2,1-2H3,(H-,33,34,35,36).

What are the key properties of 2-[[carboxy(hydroxy)methyl]-(cyclobutylmethyl)-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]azaniumyl]-2-hydroxyacetate?

2-[[carboxy(hydroxy)methyl]-(cyclobutylmethyl)-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]azaniumyl]-2-hydroxyacetate has a molecular weight of 521.56 g/mol, XLogP of 1.97, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[carboxy(hydroxy)methyl]-(cyclobutylmethyl)-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]azaniumyl]-2-hydroxyacetate is sourced from PubChem (CID 173217745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).