(1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid

C₂₂H₂₃N₃O₆ — CID 89439217

About (1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid

(1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid (PubChem CID 89439217) has the molecular formula C₂₂H₂₃N₃O₆ and a molecular weight of 425.44 g/mol. Its IUPAC name is (1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid
• PubChem CID: 89439217
• Molecular Formula: C₂₂H₂₃N₃O₆
• Molecular Weight: 425.44 g/mol
• Exact Mass: 425.16
• IUPAC Name: (1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid
• SMILES: CN(C)C(=O)c1cc(CC(=O)OC[C@@]2(C(=O)O)c3ccccc3C(=O)N2C)ccc1N
• InChI: InChI=1S/C22H23N3O6/c1-24(2)19(27)15-10-13(8-9-17(15)23)11-18(26)31-12-22(21(29)30)16-7-5-4-6-14(16)20(28)25(22)3/h4-10H,11-12,23H2,1-3H3,(H,29,30)/t22-/m0/s1
• InChIKey: JNHHJUNZRXNUMK-QFIPXVFZSA-N
• XLogP: 1.12
• TPSA: 130.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.44
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid?

The IUPAC name of (1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid (CID 89439217) is (1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid.

What is the SMILES notation for (1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid?

The canonical SMILES for (1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid is CN(C)C(=O)c1cc(CC(=O)OC[C@@]2(C(=O)O)c3ccccc3C(=O)N2C)ccc1N.

What is the InChIKey of (1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid?

The InChIKey is JNHHJUNZRXNUMK-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-24(2)19(27)15-10-13(8-9-17(15)23)11-18(26)31-12-22(21(29)30)16-7-5-4-6-14(16)20(28)25(22)3/h4-10H,11-12,23H2,1-3H3,(H,29,30)/t22-/m0/s1.

What are the key properties of (1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid?

(1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid has a molecular weight of 425.44 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid is sourced from PubChem (CID 89439217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 89439217 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.