[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C19H20ClN3O4 — CID 8704958

About [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 8704958) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• PubChem CID: 8704958
• Molecular Formula: C19H20ClN3O4
• Molecular Weight: 389.84 g/mol
• Exact Mass: 389.11
• IUPAC Name: [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• SMILES: Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)N[C@](C)(C#N)C(C)C
• InChI: InChI=1S/C19H20ClN3O4/c1-11(2)19(4,10-21)22-15(24)9-26-18(25)16-12(3)27-23-17(16)13-7-5-6-8-14(13)20/h5-8,11H,9H2,1-4H3,(H,22,24)/t19-/m1/s1
• InChIKey: UTOWPBGSVUSBCP-LJQANCHMSA-N
• XLogP: 3.51
• TPSA: 105.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.84
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?

The IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 8704958) is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

What is the SMILES notation for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?

The canonical SMILES for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)N[C@](C)(C#N)C(C)C.

What is the InChIKey of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?

The InChIKey is UTOWPBGSVUSBCP-LJQANCHMSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-11(2)19(4,10-21)22-15(24)9-26-18(25)16-12(3)27-23-17(16)13-7-5-6-8-14(13)20/h5-8,11H,9H2,1-4H3,(H,22,24)/t19-/m1/s1.

What are the key properties of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 389.84 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 8704958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).