4-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid

C26H33NO7S — CID 4284739

About 4-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid

4-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 4284739) has the molecular formula C26H33NO7S and a molecular weight of 503.62 g/mol. Its IUPAC name is 4-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid
• PubChem CID: 4284739
• Molecular Formula: C26H33NO7S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.20
• IUPAC Name: 4-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid
• SMILES: CC1C(CSCCO)OC(c2ccc(CNC(=O)CCC(=O)O)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C26H33NO7S/c1-17-22(16-35-13-12-28)33-26(34-25(17)20-6-4-19(15-29)5-7-20)21-8-2-18(3-9-21)14-27-23(30)10-11-24(31)32/h2-9,17,22,25-26,28-29H,10-16H2,1H3,(H,27,30)(H,31,32)
• InChIKey: WVGHGKRUGYWDTQ-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 125.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid (CID 4284739) is 4-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid is CC1C(CSCCO)OC(c2ccc(CNC(=O)CCC(=O)O)cc2)OC1c1ccc(CO)cc1.

What is the InChIKey of 4-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid?

The InChIKey is WVGHGKRUGYWDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO7S/c1-17-22(16-35-13-12-28)33-26(34-25(17)20-6-4-19(15-29)5-7-20)21-8-2-18(3-9-21)14-27-23(30)10-11-24(31)32/h2-9,17,22,25-26,28-29H,10-16H2,1H3,(H,27,30)(H,31,32).

What are the key properties of 4-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid?

4-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 503.62 g/mol, XLogP of 3.18, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 4284739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).