[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate

C19H21N3O5S — CID 8977537

About [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate

[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate (PubChem CID 8977537) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate.

Molecular Properties

• Compound Name: [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate
• PubChem CID: 8977537
• Molecular Formula: C19H21N3O5S
• Molecular Weight: 403.46 g/mol
• Exact Mass: 403.12
• IUPAC Name: [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate
• SMILES: CSC[C@@H](C(=O)O[C@@H](C)C(=O)N(C)CCC#N)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C19H21N3O5S/c1-12(16(23)21(2)10-6-9-20)27-19(26)15(11-28-3)22-17(24)13-7-4-5-8-14(13)18(22)25/h4-5,7-8,12,15H,6,10-11H2,1-3H3/t12-,15-/m0/s1
• InChIKey: WEYPYGNUCAJYRT-WFASDCNBSA-N
• XLogP: 1.32
• TPSA: 107.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.46
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate?

The IUPAC name of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate (CID 8977537) is [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate.

What is the SMILES notation for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate?

The canonical SMILES for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate is CSC[C@@H](C(=O)O[C@@H](C)C(=O)N(C)CCC#N)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate?

The InChIKey is WEYPYGNUCAJYRT-WFASDCNBSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-12(16(23)21(2)10-6-9-20)27-19(26)15(11-28-3)22-17(24)13-7-4-5-8-14(13)18(22)25/h4-5,7-8,12,15H,6,10-11H2,1-3H3/t12-,15-/m0/s1.

What are the key properties of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate?

[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate has a molecular weight of 403.46 g/mol, XLogP of 1.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate is sourced from PubChem (CID 8977537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).