[(2S)-1-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate

C29H32N2O6S — CID 6688189

About [(2S)-1-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate

[(2S)-1-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (PubChem CID 6688189) has the molecular formula C29H32N2O6S and a molecular weight of 536.65 g/mol. Its IUPAC name is [(2S)-1-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-1-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
• PubChem CID: 6688189
• Molecular Formula: C29H32N2O6S
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.20
• IUPAC Name: [(2S)-1-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)O[C@@H](C)C(=O)Nc1cccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CSc3ccccn3)O2)c1
• InChI: InChI=1S/C29H32N2O6S/c1-18-25(17-38-26-9-4-5-14-30-26)36-29(37-27(18)22-12-10-21(16-32)11-13-22)23-7-6-8-24(15-23)31-28(34)19(2)35-20(3)33/h4-15,18-19,25,27,29,32H,16-17H2,1-3H3,(H,31,34)/t18-,19+,25+,27?,29+/m1/s1
• InChIKey: ZTSVCNCEBVCFST-QZZNXHHYSA-N
• XLogP: 5.05
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

The IUPAC name of [(2S)-1-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (CID 6688189) is [(2S)-1-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [(2S)-1-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [(2S)-1-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)Nc1cccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CSc3ccccn3)O2)c1.

What is the InChIKey of [(2S)-1-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

The InChIKey is ZTSVCNCEBVCFST-QZZNXHHYSA-N. The full InChI is InChI=1S/C29H32N2O6S/c1-18-25(17-38-26-9-4-5-14-30-26)36-29(37-27(18)22-12-10-21(16-32)11-13-22)23-7-6-8-24(15-23)31-28(34)19(2)35-20(3)33/h4-15,18-19,25,27,29,32H,16-17H2,1-3H3,(H,31,34)/t18-,19+,25+,27?,29+/m1/s1.

What are the key properties of [(2S)-1-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

[(2S)-1-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate has a molecular weight of 536.65 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 6688189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).