[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-methyl-1,2-thiazole-5-carboxylate

C16H23N2O9PS — CID 129226371

About [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-methyl-1,2-thiazole-5-carboxylate

[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-methyl-1,2-thiazole-5-carboxylate (PubChem CID 129226371) has the molecular formula C16H23N2O9PS and a molecular weight of 450.41 g/mol. Its IUPAC name is [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-methyl-1,2-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-methyl-1,2-thiazole-5-carboxylate
• PubChem CID: 129226371
• Molecular Formula: C16H23N2O9PS
• Molecular Weight: 450.41 g/mol
• Exact Mass: 450.09
• IUPAC Name: [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-methyl-1,2-thiazole-5-carboxylate
• SMILES: COC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(OCOC(=O)c2sncc2C)OCC1(C)C
• InChI: InChI=1S/C16H23N2O9PS/c1-10-7-18-29-12(10)15(21)24-9-26-28(22)25-8-16(2,3)13(27-28)14(20)17-6-5-11(19)23-4/h7,13H,5-6,8-9H2,1-4H3,(H,17,20)/t13-,28+/m0/s1
• InChIKey: QUUMSUZRYXOWSB-CFJPQMKISA-N
• XLogP: 1.81
• TPSA: 139.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.41
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-methyl-1,2-thiazole-5-carboxylate?

The IUPAC name of [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-methyl-1,2-thiazole-5-carboxylate (CID 129226371) is [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-methyl-1,2-thiazole-5-carboxylate.

What is the SMILES notation for [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-methyl-1,2-thiazole-5-carboxylate?

The canonical SMILES for [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-methyl-1,2-thiazole-5-carboxylate is COC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(OCOC(=O)c2sncc2C)OCC1(C)C.

What is the InChIKey of [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-methyl-1,2-thiazole-5-carboxylate?

The InChIKey is QUUMSUZRYXOWSB-CFJPQMKISA-N. The full InChI is InChI=1S/C16H23N2O9PS/c1-10-7-18-29-12(10)15(21)24-9-26-28(22)25-8-16(2,3)13(27-28)14(20)17-6-5-11(19)23-4/h7,13H,5-6,8-9H2,1-4H3,(H,17,20)/t13-,28+/m0/s1.

What are the key properties of [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-methyl-1,2-thiazole-5-carboxylate?

[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-methyl-1,2-thiazole-5-carboxylate has a molecular weight of 450.41 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-methyl-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 129226371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).