3-[5-methylsulfonyl-2-(2-phenylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid

C18H24N2O5S — CID 138382906

About 3-[5-methylsulfonyl-2-(2-phenylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid

3-[5-methylsulfonyl-2-(2-phenylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid (PubChem CID 138382906) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-[5-methylsulfonyl-2-(2-phenylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-methylsulfonyl-2-(2-phenylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
• PubChem CID: 138382906
• Molecular Formula: C18H24N2O5S
• Molecular Weight: 380.47 g/mol
• Exact Mass: 380.14
• IUPAC Name: 3-[5-methylsulfonyl-2-(2-phenylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
• SMILES: CS(=O)(=O)N1CC2CN(C(=O)Cc3ccccc3)CC2(CCC(=O)O)C1
• InChI: InChI=1S/C18H24N2O5S/c1-26(24,25)20-11-15-10-19(12-18(15,13-20)8-7-17(22)23)16(21)9-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H,22,23)
• InChIKey: UUIRBUIXJWAKIZ-UHFFFAOYSA-N
• XLogP: 0.81
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.47
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[5-methylsulfonyl-2-(2-phenylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?

The IUPAC name of 3-[5-methylsulfonyl-2-(2-phenylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid (CID 138382906) is 3-[5-methylsulfonyl-2-(2-phenylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid.

What is the SMILES notation for 3-[5-methylsulfonyl-2-(2-phenylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?

The canonical SMILES for 3-[5-methylsulfonyl-2-(2-phenylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid is CS(=O)(=O)N1CC2CN(C(=O)Cc3ccccc3)CC2(CCC(=O)O)C1.

What is the InChIKey of 3-[5-methylsulfonyl-2-(2-phenylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?

The InChIKey is UUIRBUIXJWAKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-26(24,25)20-11-15-10-19(12-18(15,13-20)8-7-17(22)23)16(21)9-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H,22,23).

What are the key properties of 3-[5-methylsulfonyl-2-(2-phenylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?

3-[5-methylsulfonyl-2-(2-phenylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid has a molecular weight of 380.47 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-methylsulfonyl-2-(2-phenylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid is sourced from PubChem (CID 138382906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).