[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate

C20H25N3O5S — CID 7466725

About [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate

[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate (PubChem CID 7466725) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
• PubChem CID: 7466725
• Molecular Formula: C20H25N3O5S
• Molecular Weight: 419.50 g/mol
• Exact Mass: 419.15
• IUPAC Name: [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
• SMILES: Cc1cc(C)c(NC(=O)[C@H](C)OC(=O)CSCC(=O)Nc2cc(C)on2)c(C)c1
• InChI: InChI=1S/C20H25N3O5S/c1-11-6-12(2)19(13(3)7-11)22-20(26)15(5)27-18(25)10-29-9-17(24)21-16-8-14(4)28-23-16/h6-8,15H,9-10H2,1-5H3,(H,22,26)(H,21,23,24)/t15-/m0/s1
• InChIKey: RGGUICDUGHDVEM-HNNXBMFYSA-N
• XLogP: 3.15
• TPSA: 110.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.50
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?

The IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate (CID 7466725) is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate.

What is the SMILES notation for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?

The canonical SMILES for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate is Cc1cc(C)c(NC(=O)[C@H](C)OC(=O)CSCC(=O)Nc2cc(C)on2)c(C)c1.

What is the InChIKey of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?

The InChIKey is RGGUICDUGHDVEM-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-11-6-12(2)19(13(3)7-11)22-20(26)15(5)27-18(25)10-29-9-17(24)21-16-8-14(4)28-23-16/h6-8,15H,9-10H2,1-5H3,(H,22,26)(H,21,23,24)/t15-/m0/s1.

What are the key properties of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?

[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 419.50 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7466725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).