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

C29H31NO6S — CID 6706356

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

[(2S)-1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (PubChem CID 6706356) has the molecular formula C29H31NO6S and a molecular weight of 521.64 g/mol. Its IUPAC name is [(2S)-1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
• PubChem CID: 6706356
• Molecular Formula: C29H31NO6S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.19
• IUPAC Name: [(2S)-1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)O[C@@H](C)C(=O)Nc1ccc([C@@H]2O[C@H](CSc3ccccc3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C29H31NO6S/c1-19(34-20(2)32)28(33)30-24-14-12-23(13-15-24)29-35-25(18-37-26-6-4-3-5-7-26)16-27(36-29)22-10-8-21(17-31)9-11-22/h3-15,19,25,27,29,31H,16-18H2,1-2H3,(H,30,33)/t19-,25-,27+,29+/m0/s1
• InChIKey: KCQMFRPKWXBCNY-MNSTXHBOSA-N
• XLogP: 5.41
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (CID 6706356) is [(2S)-1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

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

The canonical SMILES for [(2S)-1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)Nc1ccc([C@@H]2O[C@H](CSc3ccccc3)C[C@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is KCQMFRPKWXBCNY-MNSTXHBOSA-N. The full InChI is InChI=1S/C29H31NO6S/c1-19(34-20(2)32)28(33)30-24-14-12-23(13-15-24)29-35-25(18-37-26-6-4-3-5-7-26)16-27(36-29)22-10-8-21(17-31)9-11-22/h3-15,19,25,27,29,31H,16-18H2,1-2H3,(H,30,33)/t19-,25-,27+,29+/m0/s1.

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

[(2S)-1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate has a molecular weight of 521.64 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 6706356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).