4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid

C26H32N2O6 — CID 6693025

About 4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid

4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid (PubChem CID 6693025) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is 4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
• PubChem CID: 6693025
• Molecular Formula: C26H32N2O6
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.23
• IUPAC Name: 4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
• SMILES: C=CCN(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)CCC(=O)O)c2)O1
• InChI: InChI=1S/C26H32N2O6/c1-3-13-28(2)16-22-15-23(19-9-7-18(17-29)8-10-19)34-26(33-22)20-5-4-6-21(14-20)27-24(30)11-12-25(31)32/h3-10,14,22-23,26,29H,1,11-13,15-17H2,2H3,(H,27,30)(H,31,32)/t22-,23+,26+/m0/s1
• InChIKey: PDRVHQOVJJXKFN-PPJWLVRDSA-N
• XLogP: 3.65
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

The IUPAC name of 4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid (CID 6693025) is 4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

The canonical SMILES for 4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid is C=CCN(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)CCC(=O)O)c2)O1.

What is the InChIKey of 4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

The InChIKey is PDRVHQOVJJXKFN-PPJWLVRDSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-3-13-28(2)16-22-15-23(19-9-7-18(17-29)8-10-19)34-26(33-22)20-5-4-6-21(14-20)27-24(30)11-12-25(31)32/h3-10,14,22-23,26,29H,1,11-13,15-17H2,2H3,(H,27,30)(H,31,32)/t22-,23+,26+/m0/s1.

What are the key properties of 4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid has a molecular weight of 468.55 g/mol, XLogP of 3.65, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 6693025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).