4-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid

C31H36N2O8 — CID 4623441

About 4-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid

4-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid (PubChem CID 4623441) has the molecular formula C31H36N2O8 and a molecular weight of 564.63 g/mol. Its IUPAC name is 4-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
• PubChem CID: 4623441
• Molecular Formula: C31H36N2O8
• Molecular Weight: 564.63 g/mol
• Exact Mass: 564.25
• IUPAC Name: 4-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
• SMILES: CN(CC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)CCC(=O)O)c2)O1)CC(O)c1cccc(O)c1
• InChI: InChI=1S/C31H36N2O8/c1-33(18-27(36)22-4-3-7-25(35)15-22)17-26-16-28(21-10-8-20(19-34)9-11-21)41-31(40-26)23-5-2-6-24(14-23)32-29(37)12-13-30(38)39/h2-11,14-15,26-28,31,34-36H,12-13,16-19H2,1H3,(H,32,37)(H,38,39)
• InChIKey: TWFNIMCFWCAUGG-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 148.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.63
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

The IUPAC name of 4-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid (CID 4623441) is 4-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

The canonical SMILES for 4-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid is CN(CC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)CCC(=O)O)c2)O1)CC(O)c1cccc(O)c1.

What is the InChIKey of 4-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

The InChIKey is TWFNIMCFWCAUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O8/c1-33(18-27(36)22-4-3-7-25(35)15-22)17-26-16-28(21-10-8-20(19-34)9-11-21)41-31(40-26)23-5-2-6-24(14-23)32-29(37)12-13-30(38)39/h2-11,14-15,26-28,31,34-36H,12-13,16-19H2,1H3,(H,32,37)(H,38,39).

What are the key properties of 4-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

4-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid has a molecular weight of 564.63 g/mol, XLogP of 3.90, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 4623441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).