[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate

C19H23N3O6S — CID 7953626

About [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate (PubChem CID 7953626) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate.

Molecular Properties

• Compound Name: [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
• PubChem CID: 7953626
• Molecular Formula: C19H23N3O6S
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.13
• IUPAC Name: [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
• SMILES: COc1ccc(CNC(=O)COC(=O)CS[C@@H](C)C(=O)Nc2cc(C)on2)cc1
• InChI: InChI=1S/C19H23N3O6S/c1-12-8-16(22-28-12)21-19(25)13(2)29-11-18(24)27-10-17(23)20-9-14-4-6-15(26-3)7-5-14/h4-8,13H,9-11H2,1-3H3,(H,20,23)(H,21,22,25)/t13-/m0/s1
• InChIKey: FXNDORIAHCLOCT-ZDUSSCGKSA-N
• XLogP: 1.91
• TPSA: 119.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate?

The IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate (CID 7953626) is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate.

What is the SMILES notation for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate?

The canonical SMILES for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate is COc1ccc(CNC(=O)COC(=O)CS[C@@H](C)C(=O)Nc2cc(C)on2)cc1.

What is the InChIKey of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate?

The InChIKey is FXNDORIAHCLOCT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-12-8-16(22-28-12)21-19(25)13(2)29-11-18(24)27-10-17(23)20-9-14-4-6-15(26-3)7-5-14/h4-8,13H,9-11H2,1-3H3,(H,20,23)(H,21,22,25)/t13-/m0/s1.

What are the key properties of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate?

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate has a molecular weight of 421.48 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate is sourced from PubChem (CID 7953626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).