[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

C21H26N2O6S — CID 43034541

About [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (PubChem CID 43034541) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.

Molecular Properties

• Compound Name: [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
• PubChem CID: 43034541
• Molecular Formula: C21H26N2O6S
• Molecular Weight: 434.51 g/mol
• Exact Mass: 434.15
• IUPAC Name: [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
• SMILES: COC(=O)C(CC(C)C)NC(=O)COC(=O)c1cccc(OCc2csc(C)n2)c1
• InChI: InChI=1S/C21H26N2O6S/c1-13(2)8-18(21(26)27-4)23-19(24)11-29-20(25)15-6-5-7-17(9-15)28-10-16-12-30-14(3)22-16/h5-7,9,12-13,18H,8,10-11H2,1-4H3,(H,23,24)
• InChIKey: NNOJDZUNOBAVTR-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 103.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.51
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?

The IUPAC name of [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (CID 43034541) is [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.

What is the SMILES notation for [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?

The canonical SMILES for [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is COC(=O)C(CC(C)C)NC(=O)COC(=O)c1cccc(OCc2csc(C)n2)c1.

What is the InChIKey of [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?

The InChIKey is NNOJDZUNOBAVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-13(2)8-18(21(26)27-4)23-19(24)11-29-20(25)15-6-5-7-17(9-15)28-10-16-12-30-14(3)22-16/h5-7,9,12-13,18H,8,10-11H2,1-4H3,(H,23,24).

What are the key properties of [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?

[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate has a molecular weight of 434.51 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 43034541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).