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

C28H30N2O6S — CID 6699423

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

4-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 6699423) has the molecular formula C28H30N2O6S and a molecular weight of 522.62 g/mol. Its IUPAC name is 4-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid
• PubChem CID: 6699423
• Molecular Formula: C28H30N2O6S
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.18
• IUPAC Name: 4-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)NCc1ccc([C@H]2O[C@@H](CSc3ccccn3)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C28H30N2O6S/c31-17-20-6-8-21(9-7-20)24-15-23(18-37-26-3-1-2-14-29-26)35-28(36-24)22-10-4-19(5-11-22)16-30-25(32)12-13-27(33)34/h1-11,14,23-24,28,31H,12-13,15-18H2,(H,30,32)(H,33,34)/t23-,24+,28+/m1/s1
• InChIKey: KWZFJBYIZXDHAZ-NYULUDCUSA-N
• XLogP: 4.39
• TPSA: 117.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid (CID 6699423) is 4-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCc1ccc([C@H]2O[C@@H](CSc3ccccn3)C[C@@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is KWZFJBYIZXDHAZ-NYULUDCUSA-N. The full InChI is InChI=1S/C28H30N2O6S/c31-17-20-6-8-21(9-7-20)24-15-23(18-37-26-3-1-2-14-29-26)35-28(36-24)22-10-4-19(5-11-22)16-30-25(32)12-13-27(33)34/h1-11,14,23-24,28,31H,12-13,15-18H2,(H,30,32)(H,33,34)/t23-,24+,28+/m1/s1.

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

4-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 522.62 g/mol, XLogP of 4.39, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 6699423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).