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

C22H23N3O6 — CID 89439217

IUPAC(1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid
SMILESCN(C)C(=O)c1cc(CC(=O)OC[C@@]2(C(=O)O)c3ccccc3C(=O)N2C)ccc1N
InChIInChI=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
InChIKeyJNHHJUNZRXNUMK-QFIPXVFZSA-N
MW425.44 g/mol
LogP1.12
Rot. Bonds6

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 CID89439217
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name(1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid
SMILESCN(C)C(=O)c1cc(CC(=O)OC[C@@]2(C(=O)O)c3ccccc3C(=O)N2C)ccc1N
InChIInChI=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
InChIKeyJNHHJUNZRXNUMK-QFIPXVFZSA-N
XLogP1.12
TPSA130.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).