[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate

C19H23N3O6S — CID 8977567

About [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate

[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate (PubChem CID 8977567) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate.

Molecular Properties

• Compound Name: [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate
• PubChem CID: 8977567
• Molecular Formula: C19H23N3O6S
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.13
• IUPAC Name: [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate
• SMILES: CSC[C@@H](C(=O)O[C@H](C)C(=O)NC(=O)NC(C)C)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C19H23N3O6S/c1-10(2)20-19(27)21-15(23)11(3)28-18(26)14(9-29-4)22-16(24)12-7-5-6-8-13(12)17(22)25/h5-8,10-11,14H,9H2,1-4H3,(H2,20,21,23,27)/t11-,14+/m1/s1
• InChIKey: TYARGWZQCIYVDI-RISCZKNCSA-N
• XLogP: 1.18
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	2
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 [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate?

The IUPAC name of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate (CID 8977567) is [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate.

What is the SMILES notation for [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate?

The canonical SMILES for [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate is CSC[C@@H](C(=O)O[C@H](C)C(=O)NC(=O)NC(C)C)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate?

The InChIKey is TYARGWZQCIYVDI-RISCZKNCSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-10(2)20-19(27)21-15(23)11(3)28-18(26)14(9-29-4)22-16(24)12-7-5-6-8-13(12)17(22)25/h5-8,10-11,14H,9H2,1-4H3,(H2,20,21,23,27)/t11-,14+/m1/s1.

What are the key properties of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate?

[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate has a molecular weight of 421.48 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate is sourced from PubChem (CID 8977567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).