2-[1-[2-(3-hydroxyazetidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C26H26N4O8S — CID 123452384

About 2-[1-[2-(3-hydroxyazetidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

2-[1-[2-(3-hydroxyazetidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 123452384) has the molecular formula C26H26N4O8S and a molecular weight of 554.58 g/mol. Its IUPAC name is 2-[1-[2-(3-hydroxyazetidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[1-[2-(3-hydroxyazetidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• PubChem CID: 123452384
• Molecular Formula: C26H26N4O8S
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.15
• IUPAC Name: 2-[1-[2-(3-hydroxyazetidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• SMILES: Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2CC(OC(=O)N1CC(O)C1)c1ccccc1
• InChI: InChI=1S/C26H26N4O8S/c1-14-18-21(32)30(26(2,3)23(33)34)24(35)29(22(18)39-19(14)20-27-9-10-37-20)13-17(15-7-5-4-6-8-15)38-25(36)28-11-16(31)12-28/h4-10,16-17,31H,11-13H2,1-3H3,(H,33,34)
• InChIKey: LPRREOASRYWJDZ-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 157.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-hydroxyazetidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[1-[2-(3-hydroxyazetidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 123452384) is 2-[1-[2-(3-hydroxyazetidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[1-[2-(3-hydroxyazetidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[1-[2-(3-hydroxyazetidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2CC(OC(=O)N1CC(O)C1)c1ccccc1.

What is the InChIKey of 2-[1-[2-(3-hydroxyazetidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The InChIKey is LPRREOASRYWJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O8S/c1-14-18-21(32)30(26(2,3)23(33)34)24(35)29(22(18)39-19(14)20-27-9-10-37-20)13-17(15-7-5-4-6-8-15)38-25(36)28-11-16(31)12-28/h4-10,16-17,31H,11-13H2,1-3H3,(H,33,34).

What are the key properties of 2-[1-[2-(3-hydroxyazetidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

2-[1-[2-(3-hydroxyazetidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 554.58 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(3-hydroxyazetidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 123452384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).