4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid

C27H28N2O6S — CID 6693905

About 4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid

4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid (PubChem CID 6693905) has the molecular formula C27H28N2O6S and a molecular weight of 508.60 g/mol. Its IUPAC name is 4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
• PubChem CID: 6693905
• Molecular Formula: C27H28N2O6S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.17
• IUPAC Name: 4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)Nc1cccc([C@@H]2O[C@H](CSc3ccccn3)C[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C27H28N2O6S/c30-16-18-7-9-19(10-8-18)23-15-22(17-36-25-6-1-2-13-28-25)34-27(35-23)20-4-3-5-21(14-20)29-24(31)11-12-26(32)33/h1-10,13-14,22-23,27,30H,11-12,15-17H2,(H,29,31)(H,32,33)/t22-,23+,27+/m0/s1
• InChIKey: CNKSPZFTMANPSB-QHWMMSMNSA-N
• XLogP: 4.71
• TPSA: 117.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid (CID 6693905) is 4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-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-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

The canonical SMILES for 4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1cccc([C@@H]2O[C@H](CSc3ccccn3)C[C@H](c3ccc(CO)cc3)O2)c1.

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

The InChIKey is CNKSPZFTMANPSB-QHWMMSMNSA-N. The full InChI is InChI=1S/C27H28N2O6S/c30-16-18-7-9-19(10-8-18)23-15-22(17-36-25-6-1-2-13-28-25)34-27(35-23)20-4-3-5-21(14-20)29-24(31)11-12-26(32)33/h1-10,13-14,22-23,27,30H,11-12,15-17H2,(H,29,31)(H,32,33)/t22-,23+,27+/m0/s1.

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

4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid has a molecular weight of 508.60 g/mol, XLogP of 4.71, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 6693905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).