2-[[(2S,4S,6R)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C34H33NO6S — CID 6696059

About 2-[[(2S,4S,6R)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

2-[[(2S,4S,6R)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6696059) has the molecular formula C34H33NO6S and a molecular weight of 583.71 g/mol. Its IUPAC name is 2-[[(2S,4S,6R)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(2S,4S,6R)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6696059
• Molecular Formula: C34H33NO6S
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.20
• IUPAC Name: 2-[[(2S,4S,6R)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: CC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CSc3ccccc3C(=O)O)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C34H33NO6S/c1-22(37)35-19-27-6-2-3-7-29(27)24-14-16-26(17-15-24)34-40-28(21-42-32-9-5-4-8-30(32)33(38)39)18-31(41-34)25-12-10-23(20-36)11-13-25/h2-17,28,31,34,36H,18-21H2,1H3,(H,35,37)(H,38,39)/t28-,31+,34+/m0/s1
• InChIKey: WDWGYEXGCNIVCJ-LKQHQURMSA-N
• XLogP: 6.52
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4S,6R)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 2-[[(2S,4S,6R)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6696059) is 2-[[(2S,4S,6R)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

What is the SMILES notation for 2-[[(2S,4S,6R)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 2-[[(2S,4S,6R)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is CC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CSc3ccccc3C(=O)O)C[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 2-[[(2S,4S,6R)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The InChIKey is WDWGYEXGCNIVCJ-LKQHQURMSA-N. The full InChI is InChI=1S/C34H33NO6S/c1-22(37)35-19-27-6-2-3-7-29(27)24-14-16-26(17-15-24)34-40-28(21-42-32-9-5-4-8-30(32)33(38)39)18-31(41-34)25-12-10-23(20-36)11-13-25/h2-17,28,31,34,36H,18-21H2,1H3,(H,35,37)(H,38,39)/t28-,31+,34+/m0/s1.

What are the key properties of 2-[[(2S,4S,6R)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

2-[[(2S,4S,6R)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 583.71 g/mol, XLogP of 6.52, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,4S,6R)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6696059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).