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

C31H36N2O7S — CID 3618428

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

ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (PubChem CID 3618428) has the molecular formula C31H36N2O7S and a molecular weight of 580.70 g/mol. Its IUPAC name is ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
• PubChem CID: 3618428
• Molecular Formula: C31H36N2O7S
• Molecular Weight: 580.70 g/mol
• Exact Mass: 580.22
• IUPAC Name: ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)Nc1cccc(C2OC(CSc3ccccc3OC)C(C)C(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C31H36N2O7S/c1-4-38-28(35)17-32-31(36)33-24-9-7-8-23(16-24)30-39-26(19-41-27-11-6-5-10-25(27)37-3)20(2)29(40-30)22-14-12-21(18-34)13-15-22/h5-16,20,26,29-30,34H,4,17-19H2,1-3H3,(H2,32,33,36)
• InChIKey: KIYWSNANNVLXJM-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 115.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.70
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (CID 3618428) is ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.

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

The canonical SMILES for ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is CCOC(=O)CNC(=O)Nc1cccc(C2OC(CSc3ccccc3OC)C(C)C(c3ccc(CO)cc3)O2)c1.

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

The InChIKey is KIYWSNANNVLXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O7S/c1-4-38-28(35)17-32-31(36)33-24-9-7-8-23(16-24)30-39-26(19-41-27-11-6-5-10-25(27)37-3)20(2)29(40-30)22-14-12-21(18-34)13-15-22/h5-16,20,26,29-30,34H,4,17-19H2,1-3H3,(H2,32,33,36).

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

ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate has a molecular weight of 580.70 g/mol, XLogP of 5.46, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is sourced from PubChem (CID 3618428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).