ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate

C30H34N2O6S — CID 4251002

About ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate

ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (PubChem CID 4251002) has the molecular formula C30H34N2O6S and a molecular weight of 550.68 g/mol. Its IUPAC name is ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
• PubChem CID: 4251002
• Molecular Formula: C30H34N2O6S
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.21
• IUPAC Name: ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)Nc1cccc(C2OC(CSc3ccccc3)C(C)C(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C30H34N2O6S/c1-3-36-27(34)17-31-30(35)32-24-9-7-8-23(16-24)29-37-26(19-39-25-10-5-4-6-11-25)20(2)28(38-29)22-14-12-21(18-33)13-15-22/h4-16,20,26,28-29,33H,3,17-19H2,1-2H3,(H2,31,32,35)
• InChIKey: GKDITWCPHCYUOX-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 106.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?

The IUPAC name of ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (CID 4251002) is ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.

What is the SMILES notation for ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?

The canonical SMILES for ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is CCOC(=O)CNC(=O)Nc1cccc(C2OC(CSc3ccccc3)C(C)C(c3ccc(CO)cc3)O2)c1.

What is the InChIKey of ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?

The InChIKey is GKDITWCPHCYUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O6S/c1-3-36-27(34)17-31-30(35)32-24-9-7-8-23(16-24)29-37-26(19-39-25-10-5-4-6-11-25)20(2)28(38-29)22-14-12-21(18-33)13-15-22/h4-16,20,26,28-29,33H,3,17-19H2,1-2H3,(H2,31,32,35).

What are the key properties of ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?

ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate has a molecular weight of 550.68 g/mol, XLogP of 5.45, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is sourced from PubChem (CID 4251002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).