2-[acetyl-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]amino]-2-(4-fluorophenyl)acetic acid

C24H34FNO7 — CID 58773098

About 2-[acetyl-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]amino]-2-(4-fluorophenyl)acetic acid

2-[acetyl-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]amino]-2-(4-fluorophenyl)acetic acid (PubChem CID 58773098) has the molecular formula C24H34FNO7 and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-[acetyl-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]amino]-2-(4-fluorophenyl)acetic acid.

Molecular Properties

• Compound Name: 2-[acetyl-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]amino]-2-(4-fluorophenyl)acetic acid
• PubChem CID: 58773098
• Molecular Formula: C24H34FNO7
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.23
• IUPAC Name: 2-[acetyl-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]amino]-2-(4-fluorophenyl)acetic acid
• SMILES: CC(=O)N(CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1)C(C(=O)O)c1ccc(F)cc1
• InChI: InChI=1S/C24H34FNO7/c1-15(27)26(21(22(29)30)16-7-9-17(25)10-8-16)12-11-18-13-19(32-24(5,6)31-18)14-20(28)33-23(2,3)4/h7-10,18-19,21H,11-14H2,1-6H3,(H,29,30)/t18-,19-,21?/m1/s1
• InChIKey: LQURKBCARXJQCY-AQFHOAJTSA-N
• XLogP: 3.83
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]amino]-2-(4-fluorophenyl)acetic acid?

The IUPAC name of 2-[acetyl-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]amino]-2-(4-fluorophenyl)acetic acid (CID 58773098) is 2-[acetyl-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]amino]-2-(4-fluorophenyl)acetic acid.

What is the SMILES notation for 2-[acetyl-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]amino]-2-(4-fluorophenyl)acetic acid?

The canonical SMILES for 2-[acetyl-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]amino]-2-(4-fluorophenyl)acetic acid is CC(=O)N(CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1)C(C(=O)O)c1ccc(F)cc1.

What is the InChIKey of 2-[acetyl-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]amino]-2-(4-fluorophenyl)acetic acid?

The InChIKey is LQURKBCARXJQCY-AQFHOAJTSA-N. The full InChI is InChI=1S/C24H34FNO7/c1-15(27)26(21(22(29)30)16-7-9-17(25)10-8-16)12-11-18-13-19(32-24(5,6)31-18)14-20(28)33-23(2,3)4/h7-10,18-19,21H,11-14H2,1-6H3,(H,29,30)/t18-,19-,21?/m1/s1.

What are the key properties of 2-[acetyl-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]amino]-2-(4-fluorophenyl)acetic acid?

2-[acetyl-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]amino]-2-(4-fluorophenyl)acetic acid has a molecular weight of 467.53 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[acetyl-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]amino]-2-(4-fluorophenyl)acetic acid is sourced from PubChem (CID 58773098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).